3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C13H14FN3O2S — CID 62882355

IUPAC3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2cccc(F)c2C(C)=O)n[nH]c1=O
InChIInChI=1S/C13H14FN3O2S/c1-3-7-17-12(19)15-16-13(17)20-10-6-4-5-9(14)11(10)8(2)18/h4-6H,3,7H2,1-2H3,(H,15,19)
InChIKeyPZHGDKCAFQDTLO-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.47
Rot. Bonds5

About 3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62882355) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62882355
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2cccc(F)c2C(C)=O)n[nH]c1=O
InChIInChI=1S/C13H14FN3O2S/c1-3-7-17-12(19)15-16-13(17)20-10-6-4-5-9(14)11(10)8(2)18/h4-6H,3,7H2,1-2H3,(H,15,19)
InChIKeyPZHGDKCAFQDTLO-UHFFFAOYSA-N
XLogP2.47
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62882355) is 3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2cccc(F)c2C(C)=O)n[nH]c1=O.
What is the InChIKey of 3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is PZHGDKCAFQDTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-3-7-17-12(19)15-16-13(17)20-10-6-4-5-9(14)11(10)8(2)18/h4-6H,3,7H2,1-2H3,(H,15,19).
What are the key properties of 3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 295.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).