1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine

C21H34N4S — CID 59656194

IUPAC1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine
SMILESCCSc1nnc(C23CC4CC(CC(C4)C2)C3)n1CCN1CCCCC1
InChIInChI=1S/C21H34N4S/c1-2-26-20-23-22-19(25(20)9-8-24-6-4-3-5-7-24)21-13-16-10-17(14-21)12-18(11-16)15-21/h16-18H,2-15H2,1H3
InChIKeyGQEMQGRMQXXSEB-UHFFFAOYSA-N
MW374.60 g/mol
LogP4.34
Rot. Bonds6

About 1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine

1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine (PubChem CID 59656194) has the molecular formula C21H34N4S and a molecular weight of 374.60 g/mol. Its IUPAC name is 1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine
PubChem CID59656194
Molecular FormulaC21H34N4S
Molecular Weight374.60 g/mol
Exact Mass374.25
IUPAC Name1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine
SMILESCCSc1nnc(C23CC4CC(CC(C4)C2)C3)n1CCN1CCCCC1
InChIInChI=1S/C21H34N4S/c1-2-26-20-23-22-19(25(20)9-8-24-6-4-3-5-7-24)21-13-16-10-17(14-21)12-18(11-16)15-21/h16-18H,2-15H2,1H3
InChIKeyGQEMQGRMQXXSEB-UHFFFAOYSA-N
XLogP4.34
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine?
The IUPAC name of 1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine (CID 59656194) is 1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine?
The canonical SMILES for 1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine is CCSc1nnc(C23CC4CC(CC(C4)C2)C3)n1CCN1CCCCC1.
What is the InChIKey of 1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine?
The InChIKey is GQEMQGRMQXXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4S/c1-2-26-20-23-22-19(25(20)9-8-24-6-4-3-5-7-24)21-13-16-10-17(14-21)12-18(11-16)15-21/h16-18H,2-15H2,1H3.
What are the key properties of 1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine?
1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine has a molecular weight of 374.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine is sourced from PubChem (CID 59656194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).