O1H

4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile

Created:2020-01-21
Last modified:  2020-04-22

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count53
Aromatic Bond Count31
2D diagram of O1H

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Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile
Systematic Name (OpenEye OEToolkits)4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile
FormulaC24 H15 Cl N8
Molecular Weight450.883
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1Cn2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N
Canonical SMILESCACTVS3.385 Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1Cn2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N
InChIInChI1.03 InChI=1S/C24H15ClN8/c25-20-9-18(22-7-8-28-32(22)14-16-3-1-15(12-26)2-4-16)10-23-24(20)30-31-33(23)19-6-5-17-13-27-29-21(17)11-19/h1-11,13H,14H2,(H,27,29)
InChIKeyInChI1.03 WHTYOOSKWPNGMT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 146020618