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

C12H12FN3O2S — CID 62884287

IUPAC3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(C(C)=O)cc2F)n[nH]c1=O
InChIInChI=1S/C12H12FN3O2S/c1-3-16-11(18)14-15-12(16)19-10-5-4-8(7(2)17)6-9(10)13/h4-6H,3H2,1-2H3,(H,14,18)
InChIKeyUEBYTUAWZGUVDS-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.08
Rot. Bonds4

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

3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62884287) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62884287
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(C(C)=O)cc2F)n[nH]c1=O
InChIInChI=1S/C12H12FN3O2S/c1-3-16-11(18)14-15-12(16)19-10-5-4-8(7(2)17)6-9(10)13/h4-6H,3H2,1-2H3,(H,14,18)
InChIKeyUEBYTUAWZGUVDS-UHFFFAOYSA-N
XLogP2.08
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.08
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-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62884287) is 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc(C(C)=O)cc2F)n[nH]c1=O.
What is the InChIKey of 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is UEBYTUAWZGUVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-3-16-11(18)14-15-12(16)19-10-5-4-8(7(2)17)6-9(10)13/h4-6H,3H2,1-2H3,(H,14,18).
What are the key properties of 3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(4-acetyl-2-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 281.31 g/mol, XLogP of 2.08, 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).