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

C18H17F2N3S — CID 60513527

IUPAC3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SC(C)c1c(F)cccc1F
InChIInChI=1S/C18H17F2N3S/c1-11-7-4-5-10-16(11)23-13(3)21-22-18(23)24-12(2)17-14(19)8-6-9-15(17)20/h4-10,12H,1-3H3
InChIKeyLPQLPDHCCXPBBT-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.02
Rot. Bonds4

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

3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 60513527) has the molecular formula C18H17F2N3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID60513527
Molecular FormulaC18H17F2N3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SC(C)c1c(F)cccc1F
InChIInChI=1S/C18H17F2N3S/c1-11-7-4-5-10-16(11)23-13(3)21-22-18(23)24-12(2)17-14(19)8-6-9-15(17)20/h4-10,12H,1-3H3
InChIKeyLPQLPDHCCXPBBT-UHFFFAOYSA-N
XLogP5.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-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

Related Compounds

3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 42980625
3-tert-butyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634386
3-cyclopropyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 60513503
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 86815189
2-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46825361
5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1-(2-methoxyphenyl)tetrazole
CID 60516176
(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9488023
N-(cyclopropylcarbamoyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17410382
1-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091997
3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 60558736
(2R)-N-(furan-2-ylmethyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40550081

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (CID 60513527) is 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-n1c(C)nnc1SC(C)c1c(F)cccc1F.
What is the InChIKey of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is LPQLPDHCCXPBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3S/c1-11-7-4-5-10-16(11)23-13(3)21-22-18(23)24-12(2)17-14(19)8-6-9-15(17)20/h4-10,12H,1-3H3.
What are the key properties of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 345.42 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 60513527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).