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

C13H14FN3O2S — CID 62882531

IUPAC3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(=O)c1ccc(Sc2n[nH]c(=O)n2C(C)C)c(F)c1
InChIInChI=1S/C13H14FN3O2S/c1-7(2)17-12(19)15-16-13(17)20-11-5-4-9(8(3)18)6-10(11)14/h4-7H,1-3H3,(H,15,19)
InChIKeyNVEPINNIZOWWBG-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.65
Rot. Bonds4

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

3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882531) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882531
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(=O)c1ccc(Sc2n[nH]c(=O)n2C(C)C)c(F)c1
InChIInChI=1S/C13H14FN3O2S/c1-7(2)17-12(19)15-16-13(17)20-11-5-4-9(8(3)18)6-10(11)14/h4-7H,1-3H3,(H,15,19)
InChIKeyNVEPINNIZOWWBG-UHFFFAOYSA-N
XLogP2.65
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882531) is 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(=O)c1ccc(Sc2n[nH]c(=O)n2C(C)C)c(F)c1.
What is the InChIKey of 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is NVEPINNIZOWWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-7(2)17-12(19)15-16-13(17)20-11-5-4-9(8(3)18)6-10(11)14/h4-7H,1-3H3,(H,15,19).
What are the key properties of 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 295.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).