97E

1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile

Created:2017-04-27
Last modified:  2017-11-29

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count56
Aromatic Bond Count29
2D diagram of 97E
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Chemical Component Summary

Name1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile
Systematic Name (OpenEye OEToolkits)1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile
FormulaC26 H15 Cl N8 O
Molecular Weight490.903
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl
Canonical SMILESCACTVS3.385 Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl
InChIInChI1.03 InChI=1S/C26H15ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-13,15H,(H,31,36)
InChIKeyInChI1.03 GQOVEMXVWLBEGU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4064869
PubChem 131801403
ChEMBL CHEMBL4064869