4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole

C4F6IN3 — CID 146604419

IUPAC4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole
SMILESFC(F)(F)c1nnc(C(F)(F)F)n1I
InChIInChI=1S/C4F6IN3/c5-3(6,7)1-12-13-2(14(1)11)4(8,9)10
InChIKeyUZCACUWSQCOJMT-UHFFFAOYSA-N
MW330.96 g/mol
LogP2.51
Rot. Bonds

About 4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole

4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole (PubChem CID 146604419) has the molecular formula C4F6IN3 and a molecular weight of 330.96 g/mol. Its IUPAC name is 4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole
PubChem CID146604419
Molecular FormulaC4F6IN3
Molecular Weight330.96 g/mol
Exact Mass330.90
IUPAC Name4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole
SMILESFC(F)(F)c1nnc(C(F)(F)F)n1I
InChIInChI=1S/C4F6IN3/c5-3(6,7)1-12-13-2(14(1)11)4(8,9)10
InChIKeyUZCACUWSQCOJMT-UHFFFAOYSA-N
XLogP2.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.96
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-iodo-3,5-bis(trifluoromethyl)-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 4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole (CID 146604419) is 4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole is FC(F)(F)c1nnc(C(F)(F)F)n1I.
What is the InChIKey of 4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The InChIKey is UZCACUWSQCOJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F6IN3/c5-3(6,7)1-12-13-2(14(1)11)4(8,9)10.
What are the key properties of 4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole?
4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole has a molecular weight of 330.96 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 146604419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).