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

C17H21FN4OS — CID 78669940

IUPAC2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCC(Sc1nnc(-c2ccccc2F)n1C)C(=O)N1CCCCC1
InChIInChI=1S/C17H21FN4OS/c1-12(16(23)22-10-6-3-7-11-22)24-17-20-19-15(21(17)2)13-8-4-5-9-14(13)18/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyAFWHDRDFZDQHPI-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.11
Rot. Bonds4

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

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 78669940) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
PubChem CID78669940
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCC(Sc1nnc(-c2ccccc2F)n1C)C(=O)N1CCCCC1
InChIInChI=1S/C17H21FN4OS/c1-12(16(23)22-10-6-3-7-11-22)24-17-20-19-15(21(17)2)13-8-4-5-9-14(13)18/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyAFWHDRDFZDQHPI-UHFFFAOYSA-N
XLogP3.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7862647
(2S)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7278223
1-(azepan-1-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 51235178
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 9452340
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51280516
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 4880394
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16507042
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114
N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141007
(2R)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7636983
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78764098
(2S)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427151

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one (CID 78669940) is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one is CC(Sc1nnc(-c2ccccc2F)n1C)C(=O)N1CCCCC1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is AFWHDRDFZDQHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-12(16(23)22-10-6-3-7-11-22)24-17-20-19-15(21(17)2)13-8-4-5-9-14(13)18/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 348.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 78669940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).