1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one

C12H12N6O — CID 3244944

IUPAC1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C=Nn3cnnc3)ccc21
InChIInChI=1S/C12H12N6O/c1-16-10-4-3-9(5-11(10)17(2)12(16)19)6-15-18-7-13-14-8-18/h3-8H,1-2H3
InChIKeyDXHWKFUITKTHPA-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.35
Rot. Bonds2

About 1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one

1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one (PubChem CID 3244944) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one
PubChem CID3244944
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C=Nn3cnnc3)ccc21
InChIInChI=1S/C12H12N6O/c1-16-10-4-3-9(5-11(10)17(2)12(16)19)6-15-18-7-13-14-8-18/h3-8H,1-2H3
InChIKeyDXHWKFUITKTHPA-UHFFFAOYSA-N
XLogP0.35
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one (CID 3244944) is 1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one is Cn1c(=O)n(C)c2cc(C=Nn3cnnc3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one?
The InChIKey is DXHWKFUITKTHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c1-16-10-4-3-9(5-11(10)17(2)12(16)19)6-15-18-7-13-14-8-18/h3-8H,1-2H3.
What are the key properties of 1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one?
1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one has a molecular weight of 256.27 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one is sourced from PubChem (CID 3244944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).