1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine

C24H32N4S — CID 6482107

IUPAC1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine
SMILESCC1CCCCN1CC#CCSc1nnc(-c2ccccc2)n1C1CCCCC1
InChIInChI=1S/C24H32N4S/c1-20-12-8-9-17-27(20)18-10-11-19-29-24-26-25-23(21-13-4-2-5-14-21)28(24)22-15-6-3-7-16-22/h2,4-5,13-14,20,22H,3,6-9,12,15-19H2,1H3
InChIKeyPRROJVAZMCPDAO-UHFFFAOYSA-N
MW408.62 g/mol
LogP5.42
Rot. Bonds5

About 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine

1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine (PubChem CID 6482107) has the molecular formula C24H32N4S and a molecular weight of 408.62 g/mol. Its IUPAC name is 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine.

Molecular Properties

Compound Name1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine
PubChem CID6482107
Molecular FormulaC24H32N4S
Molecular Weight408.62 g/mol
Exact Mass408.23
IUPAC Name1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine
SMILESCC1CCCCN1CC#CCSc1nnc(-c2ccccc2)n1C1CCCCC1
InChIInChI=1S/C24H32N4S/c1-20-12-8-9-17-27(20)18-10-11-19-29-24-26-25-23(21-13-4-2-5-14-21)28(24)22-15-6-3-7-16-22/h2,4-5,13-14,20,22H,3,6-9,12,15-19H2,1H3
InChIKeyPRROJVAZMCPDAO-UHFFFAOYSA-N
XLogP5.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine?
The IUPAC name of 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine (CID 6482107) is 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine.
What is the SMILES notation for 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine?
The canonical SMILES for 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine is CC1CCCCN1CC#CCSc1nnc(-c2ccccc2)n1C1CCCCC1.
What is the InChIKey of 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine?
The InChIKey is PRROJVAZMCPDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4S/c1-20-12-8-9-17-27(20)18-10-11-19-29-24-26-25-23(21-13-4-2-5-14-21)28(24)22-15-6-3-7-16-22/h2,4-5,13-14,20,22H,3,6-9,12,15-19H2,1H3.
What are the key properties of 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine?
1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine has a molecular weight of 408.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine is sourced from PubChem (CID 6482107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).