3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid

C10H7N5O2 — CID 82391104

IUPAC3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccc2nc[nH]c2c1
InChIInChI=1S/C10H7N5O2/c16-10(17)9-4-13-14-15(9)6-1-2-7-8(3-6)12-5-11-7/h1-5H,(H,11,12)(H,16,17)
InChIKeyWPLJMSRKHVWIKY-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.84
Rot. Bonds2

About 3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid

3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid (PubChem CID 82391104) has the molecular formula C10H7N5O2 and a molecular weight of 229.20 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid
PubChem CID82391104
Molecular FormulaC10H7N5O2
Molecular Weight229.20 g/mol
Exact Mass229.06
IUPAC Name3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccc2nc[nH]c2c1
InChIInChI=1S/C10H7N5O2/c16-10(17)9-4-13-14-15(9)6-1-2-7-8(3-6)12-5-11-7/h1-5H,(H,11,12)(H,16,17)
InChIKeyWPLJMSRKHVWIKY-UHFFFAOYSA-N
XLogP0.84
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3H-benzimidazol-5-yl)diazinan-3-one
CID 154416908
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid
CID 43671594
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
1-(3H-benzimidazol-5-yl)-1,3-diazinane-2,4-dione
CID 163231131
2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid
CID 115141264
3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297
[4-(3H-benzimidazol-5-yl)piperazin-2-yl]methanol
CID 130444990
1-(3H-benzimidazol-5-yl)-4-hydroxy-6-methylpyridin-2-one
CID 54708010
1-(3H-benzimidazol-5-yl)-2-piperidin-1-ylethanone
CID 82052590
potassium;3H-benzimidazole-5-sulfonic acid;hydride
CID 173083213
2-(3H-benzimidazol-5-yl)-2-chloroacetic acid
CID 83533661

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid?
The IUPAC name of 3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid (CID 82391104) is 3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid is O=C(O)c1cnnn1-c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid?
The InChIKey is WPLJMSRKHVWIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2/c16-10(17)9-4-13-14-15(9)6-1-2-7-8(3-6)12-5-11-7/h1-5H,(H,11,12)(H,16,17).
What are the key properties of 3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid?
3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid has a molecular weight of 229.20 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82391104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).