2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

C22H30N4OS — CID 1139951

IUPAC2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)N1CCCCC1
InChIInChI=1S/C22H30N4OS/c27-21(25-14-8-3-9-15-25)17-28-22-24-23-20(16-18-10-4-1-5-11-18)26(22)19-12-6-2-7-13-19/h1,4-5,10-11,19H,2-3,6-9,12-17H2
InChIKeyYCBLBZNDUYXZMS-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.48
Rot. Bonds6

About 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1139951) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID1139951
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)N1CCCCC1
InChIInChI=1S/C22H30N4OS/c27-21(25-14-8-3-9-15-25)17-28-22-24-23-20(16-18-10-4-1-5-11-18)26(22)19-12-6-2-7-13-19/h1,4-5,10-11,19H,2-3,6-9,12-17H2
InChIKeyYCBLBZNDUYXZMS-UHFFFAOYSA-N
XLogP4.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 1139951) is 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)N1CCCCC1.
What is the InChIKey of 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is YCBLBZNDUYXZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c27-21(25-14-8-3-9-15-25)17-28-22-24-23-20(16-18-10-4-1-5-11-18)26(22)19-12-6-2-7-13-19/h1,4-5,10-11,19H,2-3,6-9,12-17H2.
What are the key properties of 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 398.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1139951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).