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

C13H8Cl2FN3S — CID 22065103

IUPAC3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1cscc1Cl
InChIInChI=1S/C13H8Cl2FN3S/c1-19-13(7-5-20-6-9(7)15)17-12(18-19)11-8(14)3-2-4-10(11)16/h2-6H,1H3
InChIKeyGGQRBQNLZQGXDK-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.66
Rot. Bonds2

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

3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole (PubChem CID 22065103) has the molecular formula C13H8Cl2FN3S and a molecular weight of 328.20 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole
PubChem CID22065103
Molecular FormulaC13H8Cl2FN3S
Molecular Weight328.20 g/mol
Exact Mass326.98
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1cscc1Cl
InChIInChI=1S/C13H8Cl2FN3S/c1-19-13(7-5-20-6-9(7)15)17-12(18-19)11-8(14)3-2-4-10(11)16/h2-6H,1H3
InChIKeyGGQRBQNLZQGXDK-UHFFFAOYSA-N
XLogP4.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-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 3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole (CID 22065103) is 3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole is Cn1nc(-c2c(F)cccc2Cl)nc1-c1cscc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole?
The InChIKey is GGQRBQNLZQGXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN3S/c1-19-13(7-5-20-6-9(7)15)17-12(18-19)11-8(14)3-2-4-10(11)16/h2-6H,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole has a molecular weight of 328.20 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).