1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C15H11FN4OS — CID 1147041

IUPAC1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc(F)cc1
InChIInChI=1S/C15H11FN4OS/c16-12-3-1-10(2-4-12)13(21)9-22-15-18-14(19-20-15)11-5-7-17-8-6-11/h1-8H,9H2,(H,18,19,20)
InChIKeyKTLQZJQTPNYSHT-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.98
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1147041) has the molecular formula C15H11FN4OS and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1147041
Molecular FormulaC15H11FN4OS
Molecular Weight314.35 g/mol
Exact Mass314.06
IUPAC Name1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc(F)cc1
InChIInChI=1S/C15H11FN4OS/c16-12-3-1-10(2-4-12)13(21)9-22-15-18-14(19-20-15)11-5-7-17-8-6-11/h1-8H,9H2,(H,18,19,20)
InChIKeyKTLQZJQTPNYSHT-UHFFFAOYSA-N
XLogP2.98
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1147041) is 1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is KTLQZJQTPNYSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4OS/c16-12-3-1-10(2-4-12)13(21)9-22-15-18-14(19-20-15)11-5-7-17-8-6-11/h1-8H,9H2,(H,18,19,20).
What are the key properties of 1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 314.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1147041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).