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

C20H25ClN4OS — CID 44568853

IUPAC[3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SC1CCCCC1
InChIInChI=1S/C20H25ClN4OS/c21-16-11-9-15(10-12-16)18-22-19(27-17-7-3-1-4-8-17)25(23-18)20(26)24-13-5-2-6-14-24/h9-12,17H,1-8,13-14H2
InChIKeyZOGYHDPVTRRFRA-UHFFFAOYSA-N
MW404.97 g/mol
LogP5.48
Rot. Bonds3

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

[3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone (PubChem CID 44568853) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
PubChem CID44568853
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC Name[3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SC1CCCCC1
InChIInChI=1S/C20H25ClN4OS/c21-16-11-9-15(10-12-16)18-22-19(27-17-7-3-1-4-8-17)25(23-18)20(26)24-13-5-2-6-14-24/h9-12,17H,1-8,13-14H2
InChIKeyZOGYHDPVTRRFRA-UHFFFAOYSA-N
XLogP5.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.97
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone (CID 44568853) is [3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SC1CCCCC1.
What is the InChIKey of [3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The InChIKey is ZOGYHDPVTRRFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS/c21-16-11-9-15(10-12-16)18-22-19(27-17-7-3-1-4-8-17)25(23-18)20(26)24-13-5-2-6-14-24/h9-12,17H,1-8,13-14H2.
What are the key properties of [3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
[3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone has a molecular weight of 404.97 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-cyclohexylsulfanyl-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 44568853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).