1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine

C18H30N4S — CID 9168999

IUPAC1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
SMILESC=CCn1c(SCCN2CCCCC2)nnc1C1CCCCC1
InChIInChI=1S/C18H30N4S/c1-2-11-22-17(16-9-5-3-6-10-16)19-20-18(22)23-15-14-21-12-7-4-8-13-21/h2,16H,1,3-15H2
InChIKeyIZPLREUXTITXPB-UHFFFAOYSA-N
MW334.53 g/mol
LogP4.09
Rot. Bonds7

About 1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine

1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine (PubChem CID 9168999) has the molecular formula C18H30N4S and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
PubChem CID9168999
Molecular FormulaC18H30N4S
Molecular Weight334.53 g/mol
Exact Mass334.22
IUPAC Name1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
SMILESC=CCn1c(SCCN2CCCCC2)nnc1C1CCCCC1
InChIInChI=1S/C18H30N4S/c1-2-11-22-17(16-9-5-3-6-10-16)19-20-18(22)23-15-14-21-12-7-4-8-13-21/h2,16H,1,3-15H2
InChIKeyIZPLREUXTITXPB-UHFFFAOYSA-N
XLogP4.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine?
The IUPAC name of 1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine (CID 9168999) is 1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine?
The canonical SMILES for 1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine is C=CCn1c(SCCN2CCCCC2)nnc1C1CCCCC1.
What is the InChIKey of 1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine?
The InChIKey is IZPLREUXTITXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S/c1-2-11-22-17(16-9-5-3-6-10-16)19-20-18(22)23-15-14-21-12-7-4-8-13-21/h2,16H,1,3-15H2.
What are the key properties of 1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine?
1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine has a molecular weight of 334.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine is sourced from PubChem (CID 9168999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).