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

C13H13N5O2 — CID 62118686

IUPAC2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccc2n1Cc1nncn1C
InChIInChI=1S/C13H13N5O2/c1-8-15-10-5-9(13(19)20)3-4-11(10)18(8)6-12-16-14-7-17(12)2/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyTYKWEBOJKLIXAO-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.22
Rot. Bonds3

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

2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 62118686) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID62118686
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccc2n1Cc1nncn1C
InChIInChI=1S/C13H13N5O2/c1-8-15-10-5-9(13(19)20)3-4-11(10)18(8)6-12-16-14-7-17(12)2/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyTYKWEBOJKLIXAO-UHFFFAOYSA-N
XLogP1.22
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole-5-carboxylic acid
CID 63330197
2-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 82774613
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106376021
2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294
1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 143827990
2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid
CID 83967706
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
2-methyl-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 79361798
1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 63548848
2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid
CID 82495640
2-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 63830134
2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 63295630

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid (CID 62118686) is 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid is Cc1nc2cc(C(=O)O)ccc2n1Cc1nncn1C.
What is the InChIKey of 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is TYKWEBOJKLIXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-8-15-10-5-9(13(19)20)3-4-11(10)18(8)6-12-16-14-7-17(12)2/h3-5,7H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid?
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 62118686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).