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

C18H18FN3S — CID 42980625

IUPAC3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SC(C)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3S/c1-12-6-4-5-7-17(12)22-14(3)20-21-18(22)23-13(2)15-8-10-16(19)11-9-15/h4-11,13H,1-3H3
InChIKeyBVQSXWZYYGGUFT-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.88
Rot. Bonds4

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

3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 42980625) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID42980625
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SC(C)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3S/c1-12-6-4-5-7-17(12)22-14(3)20-21-18(22)23-13(2)15-8-10-16(19)11-9-15/h4-11,13H,1-3H3
InChIKeyBVQSXWZYYGGUFT-UHFFFAOYSA-N
XLogP4.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 60513527
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
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-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4,5-bis(4-methylphenyl)-1,2,4-triazole
CID 7274704
4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24501111
3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 86815189
3-cyclopropyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 60513503
(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9488023
1-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091997
4-[5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 25394509
2-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46825361
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole
CID 112771264

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (CID 42980625) is 3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-n1c(C)nnc1SC(C)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is BVQSXWZYYGGUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c1-12-6-4-5-7-17(12)22-14(3)20-21-18(22)23-13(2)15-8-10-16(19)11-9-15/h4-11,13H,1-3H3.
What are the key properties of 3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 327.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 42980625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).