5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid

C10H7IN4O3 — CID 63652241

IUPAC5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1ncn[nH]1
InChIInChI=1S/C10H7IN4O3/c11-5-1-2-7(6(3-5)10(17)18)14-9(16)8-12-4-13-15-8/h1-4H,(H,14,16)(H,17,18)(H,12,13,15)
InChIKeyXHVOPIPFSSYCIX-UHFFFAOYSA-N
MW358.10 g/mol
LogP1.36
Rot. Bonds3

About 5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid

5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid (PubChem CID 63652241) has the molecular formula C10H7IN4O3 and a molecular weight of 358.10 g/mol. Its IUPAC name is 5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
PubChem CID63652241
Molecular FormulaC10H7IN4O3
Molecular Weight358.10 g/mol
Exact Mass357.96
IUPAC Name5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1ncn[nH]1
InChIInChI=1S/C10H7IN4O3/c11-5-1-2-7(6(3-5)10(17)18)14-9(16)8-12-4-13-15-8/h1-4H,(H,14,16)(H,17,18)(H,12,13,15)
InChIKeyXHVOPIPFSSYCIX-UHFFFAOYSA-N
XLogP1.36
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.10
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-iodo-2-(1H-1,2,4-triazole-5-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

5-hydroxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652944
N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 71960344
5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 63111258
4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63648089
2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid
CID 63111547
3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652950
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
N-(2-chlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 804912
N-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 779758
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-iodobenzoic acid
CID 106500272
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
N-[2-(2-aminoethylcarbamoyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 107000026

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The IUPAC name of 5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid (CID 63652241) is 5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid.
What is the SMILES notation for 5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The canonical SMILES for 5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid is O=C(Nc1ccc(I)cc1C(=O)O)c1ncn[nH]1.
What is the InChIKey of 5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The InChIKey is XHVOPIPFSSYCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN4O3/c11-5-1-2-7(6(3-5)10(17)18)14-9(16)8-12-4-13-15-8/h1-4H,(H,14,16)(H,17,18)(H,12,13,15).
What are the key properties of 5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid has a molecular weight of 358.10 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid is sourced from PubChem (CID 63652241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).