3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole

C9H8IN3 — CID 43166774

IUPAC3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2ccccc2I)n[nH]1
InChIInChI=1S/C9H8IN3/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,1H3,(H,11,12,13)
InChIKeyDLXWNPSNQFIVFW-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.38
Rot. Bonds1

About 3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole

3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 43166774) has the molecular formula C9H8IN3 and a molecular weight of 285.09 g/mol. Its IUPAC name is 3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole
PubChem CID43166774
Molecular FormulaC9H8IN3
Molecular Weight285.09 g/mol
Exact Mass284.98
IUPAC Name3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2ccccc2I)n[nH]1
InChIInChI=1S/C9H8IN3/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,1H3,(H,11,12,13)
InChIKeyDLXWNPSNQFIVFW-UHFFFAOYSA-N
XLogP2.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole 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 3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole (CID 43166774) is 3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole is Cc1nc(-c2ccccc2I)n[nH]1.
What is the InChIKey of 3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is DLXWNPSNQFIVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,1H3,(H,11,12,13).
What are the key properties of 3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole?
3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 285.09 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 43166774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).