1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one

C13H14FN3OS — CID 66051311

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
SMILESCCn1ncnc1CC(=O)CSc1ccccc1F
InChIInChI=1S/C13H14FN3OS/c1-2-17-13(15-9-16-17)7-10(18)8-19-12-6-4-3-5-11(12)14/h3-6,9H,2,7-8H2,1H3
InChIKeyLYYFESUMBZDDPC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.34
Rot. Bonds6

About 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one

1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one (PubChem CID 66051311) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
PubChem CID66051311
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
SMILESCCn1ncnc1CC(=O)CSc1ccccc1F
InChIInChI=1S/C13H14FN3OS/c1-2-17-13(15-9-16-17)7-10(18)8-19-12-6-4-3-5-11(12)14/h3-6,9H,2,7-8H2,1H3
InChIKeyLYYFESUMBZDDPC-UHFFFAOYSA-N
XLogP2.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one (CID 66051311) is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one is CCn1ncnc1CC(=O)CSc1ccccc1F.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The InChIKey is LYYFESUMBZDDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-2-17-13(15-9-16-17)7-10(18)8-19-12-6-4-3-5-11(12)14/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 279.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66051311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).