4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one

C12H14FN3OS — CID 112786097

IUPAC4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(C)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C12H14FN3OS/c1-3-16-11(17)14-15-12(16)18-8(2)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3,(H,14,17)
InChIKeyNPFJRUGKLDSQOE-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.58
Rot. Bonds4

About 4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 112786097) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID112786097
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(C)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C12H14FN3OS/c1-3-16-11(17)14-15-12(16)18-8(2)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3,(H,14,17)
InChIKeyNPFJRUGKLDSQOE-UHFFFAOYSA-N
XLogP2.58
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626322
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883025
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
3-[2-amino-1-(3-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883728
4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 78951593
3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882311
3-[2-amino-1-(2-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884773
4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883423
3-[2-(2-aminopropyl)-4-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63820369
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884600
3-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64631960

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one (CID 112786097) is 4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one is CCn1c(SC(C)c2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is NPFJRUGKLDSQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-3-16-11(17)14-15-12(16)18-8(2)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3,(H,14,17).
What are the key properties of 4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 267.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 112786097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).