1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

C19H18FN3OS — CID 2429203

IUPAC1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
SMILESCn1c(SCCCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H18FN3OS/c1-23-18(15-6-3-2-4-7-15)21-22-19(23)25-13-5-8-17(24)14-9-11-16(20)12-10-14/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyAXFGSKIIKJTYSK-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.38
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (PubChem CID 2429203) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
PubChem CID2429203
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
SMILESCn1c(SCCCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H18FN3OS/c1-23-18(15-6-3-2-4-7-15)21-22-19(23)25-13-5-8-17(24)14-9-11-16(20)12-10-14/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyAXFGSKIIKJTYSK-UHFFFAOYSA-N
XLogP4.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 121304408
CID 121304408
CID 121304426
CID 121304426
1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 570287
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 16303662
1-(9H-fluoren-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1339742
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 650279
2-[5-(2-Amino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 650994
(4-Methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone
CID 828564
2-{[5-(4-fluorophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1515869
1-benzoyl-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide
CID 5069358
2-{[5-(2-bromophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 9422146

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (CID 2429203) is 1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is Cn1c(SCCCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The InChIKey is AXFGSKIIKJTYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-23-18(15-6-3-2-4-7-15)21-22-19(23)25-13-5-8-17(24)14-9-11-16(20)12-10-14/h2-4,6-7,9-12H,5,8,13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one has a molecular weight of 355.44 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 2429203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).