3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole

C20H14Cl2FN3S — CID 22065209

IUPAC3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole
SMILESCc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4Cl)nn3C)s2)cc1
InChIInChI=1S/C20H14Cl2FN3S/c1-11-6-8-12(9-7-11)16-10-14(22)18(27-16)20-24-19(25-26(20)2)17-13(21)4-3-5-15(17)23/h3-10H,1-2H3
InChIKeyGCVKZWOPGPLQDK-UHFFFAOYSA-N
MW418.32 g/mol
LogP6.63
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole

3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole (PubChem CID 22065209) has the molecular formula C20H14Cl2FN3S and a molecular weight of 418.32 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole
PubChem CID22065209
Molecular FormulaC20H14Cl2FN3S
Molecular Weight418.32 g/mol
Exact Mass417.03
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole
SMILESCc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4Cl)nn3C)s2)cc1
InChIInChI=1S/C20H14Cl2FN3S/c1-11-6-8-12(9-7-11)16-10-14(22)18(27-16)20-24-19(25-26(20)2)17-13(21)4-3-5-15(17)23/h3-10H,1-2H3
InChIKeyGCVKZWOPGPLQDK-UHFFFAOYSA-N
XLogP6.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-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-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole (CID 22065209) is 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole is Cc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4Cl)nn3C)s2)cc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole?
The InChIKey is GCVKZWOPGPLQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3S/c1-11-6-8-12(9-7-11)16-10-14(22)18(27-16)20-24-19(25-26(20)2)17-13(21)4-3-5-15(17)23/h3-10H,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole has a molecular weight of 418.32 g/mol, XLogP of 6.63, 3 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-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).