4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole

C11H9F3IN3 — CID 162603185

IUPAC4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1CI
InChIInChI=1S/C11H9F3IN3/c1-7-10(6-15)17-18(16-7)9-4-2-8(3-5-9)11(12,13)14/h2-5H,6H2,1H3
InChIKeyYIBVALLKWJHRED-UHFFFAOYSA-N
MW367.11 g/mol
LogP3.53
Rot. Bonds2

About 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole

4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole (PubChem CID 162603185) has the molecular formula C11H9F3IN3 and a molecular weight of 367.11 g/mol. Its IUPAC name is 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole
PubChem CID162603185
Molecular FormulaC11H9F3IN3
Molecular Weight367.11 g/mol
Exact Mass366.98
IUPAC Name4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1CI
InChIInChI=1S/C11H9F3IN3/c1-7-10(6-15)17-18(16-7)9-4-2-8(3-5-9)11(12,13)14/h2-5H,6H2,1H3
InChIKeyYIBVALLKWJHRED-UHFFFAOYSA-N
XLogP3.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.11
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]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 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole (CID 162603185) is 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole is Cc1nn(-c2ccc(C(F)(F)F)cc2)nc1CI.
What is the InChIKey of 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole?
The InChIKey is YIBVALLKWJHRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3IN3/c1-7-10(6-15)17-18(16-7)9-4-2-8(3-5-9)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole?
4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole has a molecular weight of 367.11 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 162603185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).