1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one

C12H10FN3OS — CID 2825656

IUPAC1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCn1cnnc1SC=CC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H10FN3OS/c1-16-8-14-15-12(16)18-7-6-11(17)9-2-4-10(13)5-3-9/h2-8H,1H3
InChIKeyJETZUJCDQRQDPM-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.44
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one

1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (PubChem CID 2825656) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
PubChem CID2825656
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCn1cnnc1SC=CC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H10FN3OS/c1-16-8-14-15-12(16)18-7-6-11(17)9-2-4-10(13)5-3-9/h2-8H,1H3
InChIKeyJETZUJCDQRQDPM-UHFFFAOYSA-N
XLogP2.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 702328
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 3000140
Stk071589
CID 569519
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1-(4-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 579500
(E)-1-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
CID 5716612
2-Hepten-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-
CID 6449596
2-Propen-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-
CID 6449597
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one
CID 780424
1-(4-fluorophenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 696302

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (CID 2825656) is 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is Cn1cnnc1SC=CC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The InChIKey is JETZUJCDQRQDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS/c1-16-8-14-15-12(16)18-7-6-11(17)9-2-4-10(13)5-3-9/h2-8H,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one has a molecular weight of 263.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 2825656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).