1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

C22H39N5S — CID 26346637

IUPAC1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCN2CCCCC2)nnc1C1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H39N5S/c1-25-21(23-24-22(25)28-17-16-26-12-6-3-7-13-26)20-10-14-27(15-11-20)18-19-8-4-2-5-9-19/h19-20H,2-18H2,1H3
InChIKeyLVIWOKOIJJGBHR-UHFFFAOYSA-N
MW405.66 g/mol
LogP4.15
Rot. Bonds7

About 1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 26346637) has the molecular formula C22H39N5S and a molecular weight of 405.66 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID26346637
Molecular FormulaC22H39N5S
Molecular Weight405.66 g/mol
Exact Mass405.29
IUPAC Name1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCN2CCCCC2)nnc1C1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H39N5S/c1-25-21(23-24-22(25)28-17-16-26-12-6-3-7-13-26)20-10-14-27(15-11-20)18-19-8-4-2-5-9-19/h19-20H,2-18H2,1H3
InChIKeyLVIWOKOIJJGBHR-UHFFFAOYSA-N
XLogP4.15
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.66
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (CID 26346637) is 1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC2CCCCC2)CC1.
What is the InChIKey of 1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is LVIWOKOIJJGBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5S/c1-25-21(23-24-22(25)28-17-16-26-12-6-3-7-13-26)20-10-14-27(15-11-20)18-19-8-4-2-5-9-19/h19-20H,2-18H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 405.66 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 26346637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).