4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid

C10H9N5O3 — CID 110484878

IUPAC4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid
SMILESNc1n[nH]nc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9N5O3/c11-8-7(13-15-14-8)9(16)12-6-3-1-5(2-4-6)10(17)18/h1-4H,(H,12,16)(H,17,18)(H3,11,13,14,15)
InChIKeyAOIAPDLTOBFJRJ-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.34
Rot. Bonds3

About 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid

4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid (PubChem CID 110484878) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid
PubChem CID110484878
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid
SMILESNc1n[nH]nc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9N5O3/c11-8-7(13-15-14-8)9(16)12-6-3-1-5(2-4-6)10(17)18/h1-4H,(H,12,16)(H,17,18)(H3,11,13,14,15)
InChIKeyAOIAPDLTOBFJRJ-UHFFFAOYSA-N
XLogP0.34
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid
CID 110484927
5-amino-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2H-triazole-4-carboxamide
CID 110485033
5-amino-N-(3,4-dimethoxyphenyl)-2H-triazole-4-carboxamide
CID 110484954
4-(2H-triazole-4-carbonylamino)benzoic acid
CID 62033868
5-amino-N-pyrimidin-2-yl-2H-triazole-4-carboxamide
CID 110484750
4-[[2-[4-[(4-carboxyphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]benzoic acid
CID 102503336
N-(4-ethylphenyl)-5-methyl-2H-triazole-4-carboxamide
CID 110691732
2-[(4-carboxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 21231390
4-[(3,6-dichloropyridine-2-carbonyl)amino]benzoic acid
CID 45426688
4-[[4-(hydroxycarbamoyl)phenyl]carbamoyl]benzoic acid
CID 86231405
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
4-[[4-[[4-[(4-carboxyphenyl)carbamoyl]phenyl]-dimethylsilyl]benzoyl]amino]benzoic acid
CID 102014802

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid (CID 110484878) is 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid is Nc1n[nH]nc1C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid?
The InChIKey is AOIAPDLTOBFJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c11-8-7(13-15-14-8)9(16)12-6-3-1-5(2-4-6)10(17)18/h1-4H,(H,12,16)(H,17,18)(H3,11,13,14,15).
What are the key properties of 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid?
4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid has a molecular weight of 247.21 g/mol, XLogP of 0.34, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 110484878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).