5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid

C13H13IN4O4 — CID 166720894

IUPAC5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
SMILESCOc1cccc(CNC(=O)Cn2nc(I)nc2C(=O)O)c1
InChIInChI=1S/C13H13IN4O4/c1-22-9-4-2-3-8(5-9)6-15-10(19)7-18-11(12(20)21)16-13(14)17-18/h2-5H,6-7H2,1H3,(H,15,19)(H,20,21)
InChIKeyWSVPDEKRBFGIGL-UHFFFAOYSA-N
MW416.18 g/mol
LogP0.91
Rot. Bonds6

About 5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid

5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 166720894) has the molecular formula C13H13IN4O4 and a molecular weight of 416.18 g/mol. Its IUPAC name is 5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
PubChem CID166720894
Molecular FormulaC13H13IN4O4
Molecular Weight416.18 g/mol
Exact Mass416.00
IUPAC Name5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
SMILESCOc1cccc(CNC(=O)Cn2nc(I)nc2C(=O)O)c1
InChIInChI=1S/C13H13IN4O4/c1-22-9-4-2-3-8(5-9)6-15-10(19)7-18-11(12(20)21)16-13(14)17-18/h2-5H,6-7H2,1H3,(H,15,19)(H,20,21)
InChIKeyWSVPDEKRBFGIGL-UHFFFAOYSA-N
XLogP0.91
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.18
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic 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

N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 50927047
N-[(3-methoxyphenyl)methyl]-2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetamide
CID 7664920
N-[(3-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 78780331
N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 5301950
N-[(3-methoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47111335
2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 20887364
2-[6-(4-methoxyphenyl)-3,5-dioxo-7H-imidazo[5,1-c][1,2,4]triazol-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 51138342
2-(4-fluoropiperidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 171701324
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
N-[(3-hydroxyphenyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 47292082
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide
CID 71802647

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid (CID 166720894) is 5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid is COc1cccc(CNC(=O)Cn2nc(I)nc2C(=O)O)c1.
What is the InChIKey of 5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is WSVPDEKRBFGIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4O4/c1-22-9-4-2-3-8(5-9)6-15-10(19)7-18-11(12(20)21)16-13(14)17-18/h2-5H,6-7H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid?
5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 416.18 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 166720894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).