5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide

C10H10IN5O — CID 138591938

IUPAC5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2ccccc2I)c1N
InChIInChI=1S/C10H10IN5O/c11-7-4-2-1-3-6(7)5-16-9(12)8(10(13)17)14-15-16/h1-4H,5,12H2,(H2,13,17)
InChIKeyVKYHTRPCVDIQOW-UHFFFAOYSA-N
MW343.13 g/mol
LogP0.61
Rot. Bonds3

About 5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide

5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide (PubChem CID 138591938) has the molecular formula C10H10IN5O and a molecular weight of 343.13 g/mol. Its IUPAC name is 5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide
PubChem CID138591938
Molecular FormulaC10H10IN5O
Molecular Weight343.13 g/mol
Exact Mass342.99
IUPAC Name5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2ccccc2I)c1N
InChIInChI=1S/C10H10IN5O/c11-7-4-2-1-3-6(7)5-16-9(12)8(10(13)17)14-15-16/h1-4H,5,12H2,(H2,13,17)
InChIKeyVKYHTRPCVDIQOW-UHFFFAOYSA-N
XLogP0.61
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide (CID 138591938) is 5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide is NC(=O)c1nnn(Cc2ccccc2I)c1N.
What is the InChIKey of 5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide?
The InChIKey is VKYHTRPCVDIQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN5O/c11-7-4-2-1-3-6(7)5-16-9(12)8(10(13)17)14-15-16/h1-4H,5,12H2,(H2,13,17).
What are the key properties of 5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide?
5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide has a molecular weight of 343.13 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2-iodophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 138591938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).