3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole

C7H9ClF3N3 — CID 63385114

IUPAC3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCCc1nnc(Cl)n1CCC(F)(F)F
InChIInChI=1S/C7H9ClF3N3/c1-2-5-12-13-6(8)14(5)4-3-7(9,10)11/h2-4H2,1H3
InChIKeyXJJFTXCHQYUGBV-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.45
Rot. Bonds3

About 3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole

3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 63385114) has the molecular formula C7H9ClF3N3 and a molecular weight of 227.62 g/mol. Its IUPAC name is 3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID63385114
Molecular FormulaC7H9ClF3N3
Molecular Weight227.62 g/mol
Exact Mass227.04
IUPAC Name3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCCc1nnc(Cl)n1CCC(F)(F)F
InChIInChI=1S/C7H9ClF3N3/c1-2-5-12-13-6(8)14(5)4-3-7(9,10)11/h2-4H2,1H3
InChIKeyXJJFTXCHQYUGBV-UHFFFAOYSA-N
XLogP2.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-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-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 63385114) is 3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole is CCc1nnc(Cl)n1CCC(F)(F)F.
What is the InChIKey of 3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is XJJFTXCHQYUGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N3/c1-2-5-12-13-6(8)14(5)4-3-7(9,10)11/h2-4H2,1H3.
What are the key properties of 3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole?
3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 227.62 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 63385114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).