[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone

C20H27ClN4OS — CID 11304331

IUPAC[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
SMILESCCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1
InChIInChI=1S/C20H27ClN4OS/c1-2-3-4-8-15-27-19-22-18(16-9-11-17(21)12-10-16)23-25(19)20(26)24-13-6-5-7-14-24/h9-12H,2-8,13-15H2,1H3
InChIKeyCHOFSZFLPKTBRW-UHFFFAOYSA-N
MW406.98 g/mol
LogP5.72
Rot. Bonds7

About [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone

[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone (PubChem CID 11304331) has the molecular formula C20H27ClN4OS and a molecular weight of 406.98 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
PubChem CID11304331
Molecular FormulaC20H27ClN4OS
Molecular Weight406.98 g/mol
Exact Mass406.16
IUPAC Name[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
SMILESCCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1
InChIInChI=1S/C20H27ClN4OS/c1-2-3-4-8-15-27-19-22-18(16-9-11-17(21)12-10-16)23-25(19)20(26)24-13-6-5-7-14-24/h9-12H,2-8,13-15H2,1H3
InChIKeyCHOFSZFLPKTBRW-UHFFFAOYSA-N
XLogP5.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.98
LogP ≤ 55.72
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

3-(4-chlorophenyl)-N,N-dimethyl-5-(methylthio)-1H-1,2,4-triazole-1-carboxamide
CID 2743222
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
(3-(4-chlorophenyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11244670
3-(4-chlorophenyl)-5-(ethylthio)-N,N-dimethyl-1H-1,2,4-triazole-1-carboxamide
CID 11278342
4H-1,2,4-Triazole, 3-(4-chlorophenyl)-4-ethyl-5-(methylthio)-
CID 208016
2-[[5-(4-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2997827
(3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 11188905
(3-(4-chlorophenyl)-5-(hexylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11235216
(3-(4-chlorophenyl)-5-(cyclopropylmethylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 11268904
3-(4-chlorophenyl)-5-(hexylthio)-N-methyl-N-phenyl-1H-1,2,4-triazole-1-carboxamide
CID 11270327
3-(4-chlorophenyl)-N,N-dimethyl-5-(propylthio)-1H-1,2,4-triazole-1-carboxamide
CID 11290299
(3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11350292

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone (CID 11304331) is [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone is CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1.
What is the InChIKey of [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The InChIKey is CHOFSZFLPKTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4OS/c1-2-3-4-8-15-27-19-22-18(16-9-11-17(21)12-10-16)23-25(19)20(26)24-13-6-5-7-14-24/h9-12H,2-8,13-15H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone has a molecular weight of 406.98 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11304331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).