
 708241-96-7

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    6.2996   -5.0053   -0.7500 C   0  0  0  0  0
    7.2054   -4.0455   -0.9597 N   0  0  0  0  0
    7.3672   -3.5417    0.2804 N   0  0  0  0  0
    6.5496   -4.1797    1.1795 C   0  0  0  0  0
    5.8604   -5.1023    0.5406 N   0  0  0  0  0
    6.4489   -3.8749    2.6235 C   0  0  0  0  0
    8.3316   -2.4879    0.4946 C   0  0  0  0  0
    8.0372   -1.2061   -0.2941 C   0  0  0  0  0
    6.6860   -0.5778    0.0753 C   0  0  0  0  0
    6.7166   -0.2869    1.4802 O   0  0  0  0  0
    5.5116   -0.1857    2.1163 C   0  0  0  0  0
    5.5734   -0.3015    3.5093 C   0  0  0  0  0
    4.4092   -0.2841    4.2906 C   0  0  0  0  0
    3.1575   -0.1169    3.6576 C   0  0  0  0  0
    3.1108    0.0376    2.2637 C   0  0  0  0  0
    4.2797    0.0066    1.4975 C   0  0  0  0  0
    1.9881   -0.1089    4.4351 C   0  0  0  0  0
    2.0619   -0.2688    5.8186 C   0  0  0  0  0
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    4.4625   -0.4430    5.6846 C   0  0  0  0  0
    0.4782   -0.2575    6.8503 Br  0  0  0  0  0
    9.0849   -0.2550   -0.0306 O   0  0  0  0  0
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    5.7172   -3.0829    2.7894 H   0  0  0  0  0
    9.3107   -2.8877    0.2019 H   0  0  0  0  0
    8.4080   -2.2755    1.5654 H   0  0  0  0  0
    8.0566   -1.4087   -1.3704 H   0  0  0  0  0
    5.8773   -1.2703   -0.1852 H   0  0  0  0  0
    6.5551    0.3683   -0.4634 H   0  0  0  0  0
    6.5444   -0.4339    3.9814 H   0  0  0  0  0
    2.1571    0.1766    1.7578 H   0  0  0  0  0
    4.1925    0.1361    0.4234 H   0  0  0  0  0
    1.0186    0.0188    3.9594 H   0  0  0  0  0
    3.3533   -0.5641    7.5243 H   0  0  0  0  0
    5.4168   -0.5768    6.1893 H   0  0  0  0  0
    8.8647    0.1868    0.8118 H   0  0  0  0  0
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  1 24  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
708241-96-7

>  <PubChem CID>
2957973

>  <Formula>
C17H18BrN3O2

>  <Molecular Weight>
376.254000

>  <IUPAC Name>
1-(6-bromonaphthalen-2-yl)oxy-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN(C(=N1)C)CC(COC2=CC3=C(C=C2)C=C(C=C3)Br)O

>  <Isomeric SMILES>
CC1=NN(C(=N1)C)CC(COC2=CC3=C(C=C2)C=C(C=C3)Br)O

>  <InChI Std. ID>
InChI=1S/C17H18BrN3O2/c1-11-19-12(2)21(20-11)9-16(22)10-23-17-6-4-13-7-15(18)5-3-14(13)8-17/h3-8,16,22H,9-10H2,1-2H3

>  <InChI Key>
BDTADVQLXVDSMJ-UHFFFAOYSA-N

