1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile

C9H6IN5 — CID 66092750

IUPAC1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(N)cc2I)n1
InChIInChI=1S/C9H6IN5/c10-7-3-6(12)1-2-8(7)15-5-13-9(4-11)14-15/h1-3,5H,12H2
InChIKeyAVDNOGPMUURNJT-UHFFFAOYSA-N
MW311.09 g/mol
LogP1.33
Rot. Bonds1

About 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile

1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 66092750) has the molecular formula C9H6IN5 and a molecular weight of 311.09 g/mol. Its IUPAC name is 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
PubChem CID66092750
Molecular FormulaC9H6IN5
Molecular Weight311.09 g/mol
Exact Mass310.97
IUPAC Name1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(N)cc2I)n1
InChIInChI=1S/C9H6IN5/c10-7-3-6(12)1-2-8(7)15-5-13-9(4-11)14-15/h1-3,5H,12H2
InChIKeyAVDNOGPMUURNJT-UHFFFAOYSA-N
XLogP1.33
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile 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

1-(7-aminoquinolin-4-yl)-1,2,4-triazole-3-carbonitrile
CID 103002014
1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile
CID 62949743
1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 104712353
3-iodo-4-(1,2,4-triazol-1-yl)aniline
CID 66094610
3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid
CID 63089138
1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile
CID 103139530
4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide
CID 63356619
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
CID 82999507
1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 55155438
1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile
CID 103590875
3-iodo-4-(4-iodopyrazol-1-yl)aniline
CID 66092961
1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 115499708

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile (CID 66092750) is 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2ccc(N)cc2I)n1.
What is the InChIKey of 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is AVDNOGPMUURNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6IN5/c10-7-3-6(12)1-2-8(7)15-5-13-9(4-11)14-15/h1-3,5H,12H2.
What are the key properties of 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile?
1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 311.09 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 66092750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).