2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid

C10H8IN5O3 — CID 63111547

IUPAC2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid
SMILESNc1n[nH]c(C(=O)Nc2ccc(I)cc2C(=O)O)n1
InChIInChI=1S/C10H8IN5O3/c11-4-1-2-6(5(3-4)9(18)19)13-8(17)7-14-10(12)16-15-7/h1-3H,(H,13,17)(H,18,19)(H3,12,14,15,16)
InChIKeySRBVNTLPAJRLPM-UHFFFAOYSA-N
MW373.11 g/mol
LogP0.94
Rot. Bonds3

About 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid

2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid (PubChem CID 63111547) has the molecular formula C10H8IN5O3 and a molecular weight of 373.11 g/mol. Its IUPAC name is 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid
PubChem CID63111547
Molecular FormulaC10H8IN5O3
Molecular Weight373.11 g/mol
Exact Mass372.97
IUPAC Name2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid
SMILESNc1n[nH]c(C(=O)Nc2ccc(I)cc2C(=O)O)n1
InChIInChI=1S/C10H8IN5O3/c11-4-1-2-6(5(3-4)9(18)19)13-8(17)7-14-10(12)16-15-7/h1-3H,(H,13,17)(H,18,19)(H3,12,14,15,16)
InChIKeySRBVNTLPAJRLPM-UHFFFAOYSA-N
XLogP0.94
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.11
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-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

2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-hydroxybenzoic acid
CID 62792673
5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652241
5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 63111258
4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid
CID 62792658
3-amino-N-(4-methoxy-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62873358
3-amino-N-(4-carbamoylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807336
3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807912
3-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62808092
N-(3-acetylphenyl)-3-amino-1H-1,2,4-triazole-5-carboxamide
CID 62793864
3-amino-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807691
2-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenoxy]acetic acid
CID 63746198
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid?
The IUPAC name of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid (CID 63111547) is 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid is Nc1n[nH]c(C(=O)Nc2ccc(I)cc2C(=O)O)n1.
What is the InChIKey of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid?
The InChIKey is SRBVNTLPAJRLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN5O3/c11-4-1-2-6(5(3-4)9(18)19)13-8(17)7-14-10(12)16-15-7/h1-3H,(H,13,17)(H,18,19)(H3,12,14,15,16).
What are the key properties of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid?
2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid has a molecular weight of 373.11 g/mol, XLogP of 0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid is sourced from PubChem (CID 63111547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).