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

C24H17ClN8O — CID 131801402

IUPAC1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2C1CC(c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1
InChIInChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)
InChIKeyMYNRZMIPPXBMLY-UHFFFAOYSA-N
MW468.91 g/mol
LogP4.01
Rot. Bonds4

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

1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile (PubChem CID 131801402) has the molecular formula C24H17ClN8O and a molecular weight of 468.91 g/mol. Its IUPAC name is 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile
PubChem CID131801402
Molecular FormulaC24H17ClN8O
Molecular Weight468.91 g/mol
Exact Mass468.12
IUPAC Name1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2C1CC(c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1
InChIInChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)
InChIKeyMYNRZMIPPXBMLY-UHFFFAOYSA-N
XLogP4.01
TPSA118.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile (CID 131801402) is 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2c(c1)[nH]c(=O)n2C1CC(c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1.
What is the InChIKey of 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile?
The InChIKey is MYNRZMIPPXBMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34).
What are the key properties of 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile?
1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile has a molecular weight of 468.91 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 131801402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).