5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

C17H14Cl2FN3 — CID 21463656

IUPAC5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCCc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)c(Cl)c1
InChIInChI=1S/C17H14Cl2FN3/c1-3-10-7-8-11(13(19)9-10)17-21-16(22-23(17)2)15-12(18)5-4-6-14(15)20/h4-9H,3H2,1-2H3
InChIKeyUDRJVLHHFNHLRE-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.16
Rot. Bonds3

About 5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 21463656) has the molecular formula C17H14Cl2FN3 and a molecular weight of 350.22 g/mol. Its IUPAC name is 5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
PubChem CID21463656
Molecular FormulaC17H14Cl2FN3
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCCc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)c(Cl)c1
InChIInChI=1S/C17H14Cl2FN3/c1-3-10-7-8-11(13(19)9-10)17-21-16(22-23(17)2)15-12(18)5-4-6-14(15)20/h4-9H,3H2,1-2H3
InChIKeyUDRJVLHHFNHLRE-UHFFFAOYSA-N
XLogP5.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.22
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-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 5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (CID 21463656) is 5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is CCc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is UDRJVLHHFNHLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3/c1-3-10-7-8-11(13(19)9-10)17-21-16(22-23(17)2)15-12(18)5-4-6-14(15)20/h4-9H,3H2,1-2H3.
What are the key properties of 5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 350.22 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 21463656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).