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

C20H14ClF2N3S — CID 22065197

IUPAC5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
SMILESCc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4F)nn3C)s2)cc1
InChIInChI=1S/C20H14ClF2N3S/c1-11-6-8-12(9-7-11)16-10-13(21)18(27-16)20-24-19(25-26(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3
InChIKeyRAJHBDXDFSRPAF-UHFFFAOYSA-N
MW401.87 g/mol
LogP6.12
Rot. Bonds3

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

5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 22065197) has the molecular formula C20H14ClF2N3S and a molecular weight of 401.87 g/mol. Its IUPAC name is 5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
PubChem CID22065197
Molecular FormulaC20H14ClF2N3S
Molecular Weight401.87 g/mol
Exact Mass401.06
IUPAC Name5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
SMILESCc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4F)nn3C)s2)cc1
InChIInChI=1S/C20H14ClF2N3S/c1-11-6-8-12(9-7-11)16-10-13(21)18(27-16)20-24-19(25-26(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3
InChIKeyRAJHBDXDFSRPAF-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 5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole (CID 22065197) is 5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole is Cc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4F)nn3C)s2)cc1.
What is the InChIKey of 5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is RAJHBDXDFSRPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3S/c1-11-6-8-12(9-7-11)16-10-13(21)18(27-16)20-24-19(25-26(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3.
What are the key properties of 5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-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 5-[3-chloro-5-(4-methylphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).