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

C20H14ClF2N3S — CID 22065196

IUPAC3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCc1ccc(-c2cc(-c3nc(-c4c(F)cccc4Cl)nn3C)cs2)c(F)c1
InChIInChI=1S/C20H14ClF2N3S/c1-11-6-7-13(16(23)8-11)17-9-12(10-27-17)20-24-19(25-26(20)2)18-14(21)4-3-5-15(18)22/h3-10H,1-2H3
InChIKeyYRNAJFJPFVDZAK-UHFFFAOYSA-N
MW401.87 g/mol
LogP6.12
Rot. Bonds3

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

3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole (PubChem CID 22065196) has the molecular formula C20H14ClF2N3S and a molecular weight of 401.87 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole
PubChem CID22065196
Molecular FormulaC20H14ClF2N3S
Molecular Weight401.87 g/mol
Exact Mass401.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCc1ccc(-c2cc(-c3nc(-c4c(F)cccc4Cl)nn3C)cs2)c(F)c1
InChIInChI=1S/C20H14ClF2N3S/c1-11-6-7-13(16(23)8-11)17-9-12(10-27-17)20-24-19(25-26(20)2)18-14(21)4-3-5-15(18)22/h3-10H,1-2H3
InChIKeyYRNAJFJPFVDZAK-UHFFFAOYSA-N
XLogP6.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole (CID 22065196) is 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole is Cc1ccc(-c2cc(-c3nc(-c4c(F)cccc4Cl)nn3C)cs2)c(F)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole?
The InChIKey is YRNAJFJPFVDZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3S/c1-11-6-7-13(16(23)8-11)17-9-12(10-27-17)20-24-19(25-26(20)2)18-14(21)4-3-5-15(18)22/h3-10H,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole has a molecular weight of 401.87 g/mol, XLogP of 6.12, 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-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).