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

C13H13N5O3 — CID 115931736

IUPAC3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCn1cnc(CCn2c(=O)[nH]c3cccc(C(=O)O)c32)n1
InChIInChI=1S/C13H13N5O3/c1-17-7-14-10(16-17)5-6-18-11-8(12(19)20)3-2-4-9(11)15-13(18)21/h2-4,7H,5-6H2,1H3,(H,15,21)(H,19,20)
InChIKeyKFUXIIFBEMAFQP-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.40
Rot. Bonds4

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

3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 115931736) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID115931736
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCn1cnc(CCn2c(=O)[nH]c3cccc(C(=O)O)c32)n1
InChIInChI=1S/C13H13N5O3/c1-17-7-14-10(16-17)5-6-18-11-8(12(19)20)3-2-4-9(11)15-13(18)21/h2-4,7H,5-6H2,1H3,(H,15,21)(H,19,20)
InChIKeyKFUXIIFBEMAFQP-UHFFFAOYSA-N
XLogP0.40
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931651
3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115990309
3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 112576480
3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931647
3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 113466586
3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931656
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106277630
3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931543
3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931682
3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106329261
4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931540
3-(3-methylcyclobutyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 113467250

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 115931736) is 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is Cn1cnc(CCn2c(=O)[nH]c3cccc(C(=O)O)c32)n1.
What is the InChIKey of 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is KFUXIIFBEMAFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-17-7-14-10(16-17)5-6-18-11-8(12(19)20)3-2-4-9(11)15-13(18)21/h2-4,7H,5-6H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115931736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).