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

C21H16F3N3S — CID 142222497

IUPAC5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole
SMILESCc1cccc(F)c1-c1nc(-c2csc(-c3ccc(F)cc3F)c2C)n(C)n1
InChIInChI=1S/C21H16F3N3S/c1-11-5-4-6-16(23)18(11)20-25-21(27(3)26-20)15-10-28-19(12(15)2)14-8-7-13(22)9-17(14)24/h4-10H,1-3H3
InChIKeyDUFHFRMNQZJFSI-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.91
Rot. Bonds3

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

5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole (PubChem CID 142222497) has the molecular formula C21H16F3N3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole
PubChem CID142222497
Molecular FormulaC21H16F3N3S
Molecular Weight399.44 g/mol
Exact Mass399.10
IUPAC Name5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole
SMILESCc1cccc(F)c1-c1nc(-c2csc(-c3ccc(F)cc3F)c2C)n(C)n1
InChIInChI=1S/C21H16F3N3S/c1-11-5-4-6-16(23)18(11)20-25-21(27(3)26-20)15-10-28-19(12(15)2)14-8-7-13(22)9-17(14)24/h4-10H,1-3H3
InChIKeyDUFHFRMNQZJFSI-UHFFFAOYSA-N
XLogP5.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
CID 22065146
3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
CID 22065150
3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
CID 22065124
3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
CID 22065127
3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole
CID 59876984
5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 11749519
3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole
CID 22065103
[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82473301
3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole
CID 22065196
3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)-2-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
CID 22065125
2-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]propan-2-amine
CID 61338995
3-(2,6-difluorophenyl)-1,5-dimethyl-1,2,4-triazole
CID 23544396

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole (CID 142222497) is 5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole is Cc1cccc(F)c1-c1nc(-c2csc(-c3ccc(F)cc3F)c2C)n(C)n1.
What is the InChIKey of 5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole?
The InChIKey is DUFHFRMNQZJFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3S/c1-11-5-4-6-16(23)18(11)20-25-21(27(3)26-20)15-10-28-19(12(15)2)14-8-7-13(22)9-17(14)24/h4-10H,1-3H3.
What are the key properties of 5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole?
5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole has a molecular weight of 399.44 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-3-(2-fluoro-6-methylphenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 142222497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).