2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid

C12H10N6O3 — CID 66289611

IUPAC2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2nc3ccccc3[nH]2)nn1
InChIInChI=1S/C12H10N6O3/c19-10(20)6-18-5-9(16-17-18)11(21)15-12-13-7-3-1-2-4-8(7)14-12/h1-5H,6H2,(H,19,20)(H2,13,14,15,21)
InChIKeyNGUFZMFHNSJUNL-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.49
Rot. Bonds4

About 2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66289611) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66289611
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2nc3ccccc3[nH]2)nn1
InChIInChI=1S/C12H10N6O3/c19-10(20)6-18-5-9(16-17-18)11(21)15-12-13-7-3-1-2-4-8(7)14-12/h1-5H,6H2,(H,19,20)(H2,13,14,15,21)
InChIKeyNGUFZMFHNSJUNL-UHFFFAOYSA-N
XLogP0.49
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290603
2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid
CID 116787428
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
2-[4-[(4-cyanophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291029
5-amino-N-(1H-benzimidazol-2-yl)pyridine-2-carboxamide
CID 81316691
4-(1H-benzimidazol-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 115730029
N-(1H-benzimidazol-2-yl)-6-piperidin-1-ylpyridazine-3-carboxamide
CID 121027952
N-(1H-benzimidazol-2-yl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 9112400
N-(1H-benzimidazol-2-yl)pyridine-4-carboxamide
CID 896334
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid (CID 66289611) is 2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)Nc2nc3ccccc3[nH]2)nn1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is NGUFZMFHNSJUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c19-10(20)6-18-5-9(16-17-18)11(21)15-12-13-7-3-1-2-4-8(7)14-12/h1-5H,6H2,(H,19,20)(H2,13,14,15,21).
What are the key properties of 2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 286.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66289611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).