1-hydroxybenzotriazole-4-carboxamide

C7H6N4O2 — CID 175835920

IUPAC1-hydroxybenzotriazole-4-carboxamide
SMILESNC(=O)c1cccc2c1nnn2O
InChIInChI=1S/C7H6N4O2/c8-7(12)4-2-1-3-5-6(4)9-10-11(5)13/h1-3,13H,(H2,8,12)
InChIKeyATKYOTUPMRXWGE-UHFFFAOYSA-N
MW178.15 g/mol
LogP-0.23
Rot. Bonds1

About 1-hydroxybenzotriazole-4-carboxamide

1-hydroxybenzotriazole-4-carboxamide (PubChem CID 175835920) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 1-hydroxybenzotriazole-4-carboxamide.

Molecular Properties

Compound Name1-hydroxybenzotriazole-4-carboxamide
PubChem CID175835920
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name1-hydroxybenzotriazole-4-carboxamide
SMILESNC(=O)c1cccc2c1nnn2O
InChIInChI=1S/C7H6N4O2/c8-7(12)4-2-1-3-5-6(4)9-10-11(5)13/h1-3,13H,(H2,8,12)
InChIKeyATKYOTUPMRXWGE-UHFFFAOYSA-N
XLogP-0.23
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
magnesium bis(1-hydroxybenzotriazole-4-sulfonate)
CID 158563053
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
2-amino-1H-benzimidazole-4-carboxamide
CID 10442222
1-methoxy-2-methylbenzimidazole-4-carboxamide
CID 150414284
2-formyl-1H-benzimidazole-4-carboxamide
CID 131216974
1-propan-2-ylbenzotriazole-4-carboxylic acid
CID 83832712
carbazole-1,9-dicarboxamide
CID 141418559
phenazine-1-carboxamide
CID 141278918
2-propan-2-ylindazole-7-carboxamide
CID 118166353
2-hydroxybenzene-1,3-dicarboxamide
CID 22594874
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybenzotriazole-4-carboxamide?
The IUPAC name of 1-hydroxybenzotriazole-4-carboxamide (CID 175835920) is 1-hydroxybenzotriazole-4-carboxamide.
What is the SMILES notation for 1-hydroxybenzotriazole-4-carboxamide?
The canonical SMILES for 1-hydroxybenzotriazole-4-carboxamide is NC(=O)c1cccc2c1nnn2O.
What is the InChIKey of 1-hydroxybenzotriazole-4-carboxamide?
The InChIKey is ATKYOTUPMRXWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c8-7(12)4-2-1-3-5-6(4)9-10-11(5)13/h1-3,13H,(H2,8,12).
What are the key properties of 1-hydroxybenzotriazole-4-carboxamide?
1-hydroxybenzotriazole-4-carboxamide has a molecular weight of 178.15 g/mol, XLogP of -0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybenzotriazole-4-carboxamide is sourced from PubChem (CID 175835920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).