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

C21H16ClF2N3S — CID 22065125

IUPAC3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCc1ccc(-c2cc(-c3nc(-c4c(F)cccc4Cl)nn3C)c(C)s2)c(F)c1
InChIInChI=1S/C21H16ClF2N3S/c1-11-7-8-13(17(24)9-11)18-10-14(12(2)28-18)21-25-20(26-27(21)3)19-15(22)5-4-6-16(19)23/h4-10H,1-3H3
InChIKeyJMLRETSJKJYDKH-UHFFFAOYSA-N
MW415.90 g/mol
LogP6.43
Rot. Bonds3

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

3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole (PubChem CID 22065125) has the molecular formula C21H16ClF2N3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
PubChem CID22065125
Molecular FormulaC21H16ClF2N3S
Molecular Weight415.90 g/mol
Exact Mass415.07
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCc1ccc(-c2cc(-c3nc(-c4c(F)cccc4Cl)nn3C)c(C)s2)c(F)c1
InChIInChI=1S/C21H16ClF2N3S/c1-11-7-8-13(17(24)9-11)18-10-14(12(2)28-18)21-25-20(26-27(21)3)19-15(22)5-4-6-16(19)23/h4-10H,1-3H3
InChIKeyJMLRETSJKJYDKH-UHFFFAOYSA-N
XLogP6.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 56.43
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)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole (CID 22065125) is 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-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)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole is Cc1ccc(-c2cc(-c3nc(-c4c(F)cccc4Cl)nn3C)c(C)s2)c(F)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The InChIKey is JMLRETSJKJYDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3S/c1-11-7-8-13(17(24)9-11)18-10-14(12(2)28-18)21-25-20(26-27(21)3)19-15(22)5-4-6-16(19)23/h4-10H,1-3H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole has a molecular weight of 415.90 g/mol, XLogP of 6.43, 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)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).