1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile

C26H15ClN8O — CID 131801403

IUPAC1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2-c1ccc(-c2nnc(-c3ccncn3)n2-c2ccccc2Cl)cc1
InChIInChI=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)
InChIKeyGQOVEMXVWLBEGU-UHFFFAOYSA-N
MW490.91 g/mol
LogP4.55
Rot. Bonds4

About 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile

1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile (PubChem CID 131801403) has the molecular formula C26H15ClN8O and a molecular weight of 490.91 g/mol. Its IUPAC name is 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile
PubChem CID131801403
Molecular FormulaC26H15ClN8O
Molecular Weight490.91 g/mol
Exact Mass490.11
IUPAC Name1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2-c1ccc(-c2nnc(-c3ccncn3)n2-c2ccccc2Cl)cc1
InChIInChI=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)
InChIKeyGQOVEMXVWLBEGU-UHFFFAOYSA-N
XLogP4.55
TPSA118.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.91
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile (CID 131801403) is 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2c(c1)[nH]c(=O)n2-c1ccc(-c2nnc(-c3ccncn3)n2-c2ccccc2Cl)cc1.
What is the InChIKey of 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile?
The InChIKey is GQOVEMXVWLBEGU-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile?
1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile has a molecular weight of 490.91 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxo-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 131801403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).