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

C15H17ClN4OS — CID 11359651

IUPAC[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
SMILESCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1
InChIInChI=1S/C15H17ClN4OS/c1-22-14-17-13(11-5-7-12(16)8-6-11)18-20(14)15(21)19-9-3-2-4-10-19/h5-8H,2-4,9-10H2,1H3
InChIKeyPBUOZLNZOBWRDT-UHFFFAOYSA-N
MW336.85 g/mol
LogP3.77
Rot. Bonds2

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

[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone (PubChem CID 11359651) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
PubChem CID11359651
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
SMILESCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1
InChIInChI=1S/C15H17ClN4OS/c1-22-14-17-13(11-5-7-12(16)8-6-11)18-20(14)15(21)19-9-3-2-4-10-19/h5-8H,2-4,9-10H2,1H3
InChIKeyPBUOZLNZOBWRDT-UHFFFAOYSA-N
XLogP3.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-Chlorophenyl)-4-methyl-5-(methylthio)-4H-1,2,4-triazole
CID 3044469
N,N-dimethyl-5-(methylthio)-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11425872
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
1H-1,2,4-Triazole, 1-acetyl-3-(p-chlorophenyl)-5-methyl-
CID 3050487
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
(5-(methylthio)-3-p-tolyl-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11209350
3-(4-chlorophenyl)-N-methyl-5-(methylthio)-N-phenyl-1H-1,2,4-triazole-1-carboxamide
CID 11210560

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone (CID 11359651) is [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone is CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1.
What is the InChIKey of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The InChIKey is PBUOZLNZOBWRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-22-14-17-13(11-5-7-12(16)8-6-11)18-20(14)15(21)19-9-3-2-4-10-19/h5-8H,2-4,9-10H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone has a molecular weight of 336.85 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11359651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).