1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one

C18H17N5O — CID 23647071

IUPAC1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one
SMILESCc1cccc(-c2nncn2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H17N5O/c1-12-5-4-6-13(9-12)17-20-19-11-23(17)14-7-8-15-16(10-14)22(3)18(24)21(15)2/h4-11H,1-3H3
InChIKeyVVMJENURPVWBKA-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.43
Rot. Bonds2

About 1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one

1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one (PubChem CID 23647071) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one
PubChem CID23647071
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one
SMILESCc1cccc(-c2nncn2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H17N5O/c1-12-5-4-6-13(9-12)17-20-19-11-23(17)14-7-8-15-16(10-14)22(3)18(24)21(15)2/h4-11H,1-3H3
InChIKeyVVMJENURPVWBKA-UHFFFAOYSA-N
XLogP2.43
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one (CID 23647071) is 1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one is Cc1cccc(-c2nncn2-c2ccc3c(c2)n(C)c(=O)n3C)c1.
What is the InChIKey of 1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one?
The InChIKey is VVMJENURPVWBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-12-5-4-6-13(9-12)17-20-19-11-23(17)14-7-8-15-16(10-14)22(3)18(24)21(15)2/h4-11H,1-3H3.
What are the key properties of 1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one?
1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one has a molecular weight of 319.37 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-(3-methylphenyl)-1,2,4-triazol-4-yl]benzimidazol-2-one is sourced from PubChem (CID 23647071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).