4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid

C10H7BrN4O3 — CID 114003870

IUPAC4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)c2cn[nH]n2)c1
InChIInChI=1S/C10H7BrN4O3/c11-6-2-1-5(10(17)18)3-7(6)13-9(16)8-4-12-15-14-8/h1-4H,(H,13,16)(H,17,18)(H,12,14,15)
InChIKeyYPSWJXNTOYSTQX-UHFFFAOYSA-N
MW311.10 g/mol
LogP1.52
Rot. Bonds3

About 4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid

4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid (PubChem CID 114003870) has the molecular formula C10H7BrN4O3 and a molecular weight of 311.10 g/mol. Its IUPAC name is 4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid
PubChem CID114003870
Molecular FormulaC10H7BrN4O3
Molecular Weight311.10 g/mol
Exact Mass309.97
IUPAC Name4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)c2cn[nH]n2)c1
InChIInChI=1S/C10H7BrN4O3/c11-6-2-1-5(10(17)18)3-7(6)13-9(16)8-4-12-15-14-8/h1-4H,(H,13,16)(H,17,18)(H,12,14,15)
InChIKeyYPSWJXNTOYSTQX-UHFFFAOYSA-N
XLogP1.52
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283058
4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid
CID 107812438
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-(2H-triazole-4-carbonylamino)benzoic acid
CID 62033868
4-bromo-3-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 107812529
N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide
CID 112551550
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
4-bromo-3-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 107812540
4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 107812319
N-(4-bromo-2-ethylphenyl)-2H-triazole-4-carboxamide
CID 81003417
2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 66270274
N-(5-carbamoyl-2-methoxyphenyl)-2H-triazole-4-carboxamide
CID 47381384

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid (CID 114003870) is 4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid is O=C(O)c1ccc(Br)c(NC(=O)c2cn[nH]n2)c1.
What is the InChIKey of 4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid?
The InChIKey is YPSWJXNTOYSTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O3/c11-6-2-1-5(10(17)18)3-7(6)13-9(16)8-4-12-15-14-8/h1-4H,(H,13,16)(H,17,18)(H,12,14,15).
What are the key properties of 4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid?
4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid has a molecular weight of 311.10 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid is sourced from PubChem (CID 114003870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).