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

C16H14FN3OS2 — CID 51280542

IUPAC1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1nnc(-c2cccs2)n1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3OS2/c1-10(14(21)11-5-7-12(17)8-6-11)23-16-19-18-15(20(16)2)13-4-3-9-22-13/h3-10H,1-2H3
InChIKeyFYWVCLAXKIXLQV-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.05
Rot. Bonds5

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

1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 51280542) has the molecular formula C16H14FN3OS2 and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID51280542
Molecular FormulaC16H14FN3OS2
Molecular Weight347.44 g/mol
Exact Mass347.06
IUPAC Name1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1nnc(-c2cccs2)n1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3OS2/c1-10(14(21)11-5-7-12(17)8-6-11)23-16-19-18-15(20(16)2)13-4-3-9-22-13/h3-10H,1-2H3
InChIKeyFYWVCLAXKIXLQV-UHFFFAOYSA-N
XLogP4.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Related Compounds

(2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 161441258
(2R)-1-(4-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7815390
N-(2,5-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280587
N-(2,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280586
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1375456
N-tert-butyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280582
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51280516
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16608867
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 47145785
N-cycloheptyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17450345
4-fluoro-N-[4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439450
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 51280542) is 1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(Sc1nnc(-c2cccs2)n1C)C(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is FYWVCLAXKIXLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS2/c1-10(14(21)11-5-7-12(17)8-6-11)23-16-19-18-15(20(16)2)13-4-3-9-22-13/h3-10H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 347.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 51280542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).