4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one

C18H14F3N3OS — CID 18731461

IUPAC4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one
SMILESO=C(CCSc1nnc(-c2ccccc2)n1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H14F3N3OS/c19-18(20,21)15(25)11-12-26-17-23-22-16(13-7-3-1-4-8-13)24(17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyVOUJFUMLDIWOQC-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.55
Rot. Bonds6

About 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one

4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one (PubChem CID 18731461) has the molecular formula C18H14F3N3OS and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one
PubChem CID18731461
Molecular FormulaC18H14F3N3OS
Molecular Weight377.39 g/mol
Exact Mass377.08
IUPAC Name4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one
SMILESO=C(CCSc1nnc(-c2ccccc2)n1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H14F3N3OS/c19-18(20,21)15(25)11-12-26-17-23-22-16(13-7-3-1-4-8-13)24(17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyVOUJFUMLDIWOQC-UHFFFAOYSA-N
XLogP4.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one with MolForge

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Related Compounds

3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 4783967
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium
CID 2077730
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 39919821
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 5200143
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one (CID 18731461) is 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one is O=C(CCSc1nnc(-c2ccccc2)n1-c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one?
The InChIKey is VOUJFUMLDIWOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS/c19-18(20,21)15(25)11-12-26-17-23-22-16(13-7-3-1-4-8-13)24(17)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one?
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one has a molecular weight of 377.39 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 18731461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).