3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid

C10H7IN4O3 — CID 169402766

IUPAC3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid
SMILESNC(=O)c1n[nH]nc1-c1cc(I)cc(C(=O)O)c1
InChIInChI=1S/C10H7IN4O3/c11-6-2-4(1-5(3-6)10(17)18)7-8(9(12)16)14-15-13-7/h1-3H,(H2,12,16)(H,17,18)(H,13,14,15)
InChIKeyWRTRKGIGQXGCLM-UHFFFAOYSA-N
MW358.10 g/mol
LogP0.87
Rot. Bonds3

About 3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid

3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid (PubChem CID 169402766) has the molecular formula C10H7IN4O3 and a molecular weight of 358.10 g/mol. Its IUPAC name is 3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid.

Molecular Properties

Compound Name3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid
PubChem CID169402766
Molecular FormulaC10H7IN4O3
Molecular Weight358.10 g/mol
Exact Mass357.96
IUPAC Name3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid
SMILESNC(=O)c1n[nH]nc1-c1cc(I)cc(C(=O)O)c1
InChIInChI=1S/C10H7IN4O3/c11-6-2-4(1-5(3-6)10(17)18)7-8(9(12)16)14-15-13-7/h1-3H,(H2,12,16)(H,17,18)(H,13,14,15)
InChIKeyWRTRKGIGQXGCLM-UHFFFAOYSA-N
XLogP0.87
TPSA121.96 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 ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic 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

3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
CID 169399771
5-(3,5-dihydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402317
5-(3,5-difluorophenyl)-2H-triazole-4-carboxamide
CID 169402046
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate
CID 169404065
5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169404502
5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169403623
5-[4-(methylcarbamoyl)phenyl]-2H-triazole-4-carboxamide
CID 169403054
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate
CID 169403892
5-[4-(pyrrolidine-1-carbonyl)phenyl]-2H-triazole-4-carboxamide
CID 169403975
5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide
CID 169404931
5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402022
5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide
CID 169402148

Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid?
The IUPAC name of 3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid (CID 169402766) is 3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid.
What is the SMILES notation for 3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid?
The canonical SMILES for 3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid is NC(=O)c1n[nH]nc1-c1cc(I)cc(C(=O)O)c1.
What is the InChIKey of 3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid?
The InChIKey is WRTRKGIGQXGCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN4O3/c11-6-2-4(1-5(3-6)10(17)18)7-8(9(12)16)14-15-13-7/h1-3H,(H2,12,16)(H,17,18)(H,13,14,15).
What are the key properties of 3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid?
3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid has a molecular weight of 358.10 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid is sourced from PubChem (CID 169402766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).