1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid

C19H18N6O2S — CID 2123745

IUPAC1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nnc(-c3ccncc3)n2C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H18N6O2S/c1-3-25-15-5-4-13(18(26)27)10-14(15)21-16(25)11-28-19-23-22-17(24(19)2)12-6-8-20-9-7-12/h4-10H,3,11H2,1-2H3,(H,26,27)
InChIKeyFYOUCXBBNNEXCL-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.24
Rot. Bonds6

About 1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid

1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid (PubChem CID 2123745) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid
PubChem CID2123745
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nnc(-c3ccncc3)n2C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H18N6O2S/c1-3-25-15-5-4-13(18(26)27)10-14(15)21-16(25)11-28-19-23-22-17(24(19)2)12-6-8-20-9-7-12/h4-10H,3,11H2,1-2H3,(H,26,27)
InChIKeyFYOUCXBBNNEXCL-UHFFFAOYSA-N
XLogP3.24
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid 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-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid (CID 2123745) is 1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid is CCn1c(CSc2nnc(-c3ccncc3)n2C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid?
The InChIKey is FYOUCXBBNNEXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-3-25-15-5-4-13(18(26)27)10-14(15)21-16(25)11-28-19-23-22-17(24(19)2)12-6-8-20-9-7-12/h4-10H,3,11H2,1-2H3,(H,26,27).
What are the key properties of 1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid?
1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid has a molecular weight of 394.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 2123745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).