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

C13H14FN3OS — CID 78812410

IUPAC4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESCC(=O)CCSc1nnc(-c2ccc(F)cc2)n1C
InChIInChI=1S/C13H14FN3OS/c1-9(18)7-8-19-13-16-15-12(17(13)2)10-3-5-11(14)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyBQVDLHNJFCYFNY-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.69
Rot. Bonds5

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

4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (PubChem CID 78812410) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
PubChem CID78812410
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESCC(=O)CCSc1nnc(-c2ccc(F)cc2)n1C
InChIInChI=1S/C13H14FN3OS/c1-9(18)7-8-19-13-16-15-12(17(13)2)10-3-5-11(14)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyBQVDLHNJFCYFNY-UHFFFAOYSA-N
XLogP2.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2083205
5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 110922476
N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 110607571
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78764746
4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylbutan-2-one
CID 142830702
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864878
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2636416
1-(3,4-dimethylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78764333
N-(4-acetylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2637154
4-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2637150
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
1-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2636406

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The IUPAC name of 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (CID 78812410) is 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is CC(=O)CCSc1nnc(-c2ccc(F)cc2)n1C.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The InChIKey is BQVDLHNJFCYFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-9(18)7-8-19-13-16-15-12(17(13)2)10-3-5-11(14)6-4-10/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one has a molecular weight of 279.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 78812410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).