4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine

C14H22N6S — CID 70713600

IUPAC4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine
SMILESCCSCCn1ccnc1-c1cn(C2CCNCC2)nn1
InChIInChI=1S/C14H22N6S/c1-2-21-10-9-19-8-7-16-14(19)13-11-20(18-17-13)12-3-5-15-6-4-12/h7-8,11-12,15H,2-6,9-10H2,1H3
InChIKeyFZHXWNZBWVKYES-UHFFFAOYSA-N
MW306.44 g/mol
LogP1.82
Rot. Bonds6

About 4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine

4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine (PubChem CID 70713600) has the molecular formula C14H22N6S and a molecular weight of 306.44 g/mol. Its IUPAC name is 4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine.

Molecular Properties

Compound Name4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine
PubChem CID70713600
Molecular FormulaC14H22N6S
Molecular Weight306.44 g/mol
Exact Mass306.16
IUPAC Name4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine
SMILESCCSCCn1ccnc1-c1cn(C2CCNCC2)nn1
InChIInChI=1S/C14H22N6S/c1-2-21-10-9-19-8-7-16-14(19)13-11-20(18-17-13)12-3-5-15-6-4-12/h7-8,11-12,15H,2-6,9-10H2,1H3
InChIKeyFZHXWNZBWVKYES-UHFFFAOYSA-N
XLogP1.82
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine?
The IUPAC name of 4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine (CID 70713600) is 4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine.
What is the SMILES notation for 4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine?
The canonical SMILES for 4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine is CCSCCn1ccnc1-c1cn(C2CCNCC2)nn1.
What is the InChIKey of 4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine?
The InChIKey is FZHXWNZBWVKYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S/c1-2-21-10-9-19-8-7-16-14(19)13-11-20(18-17-13)12-3-5-15-6-4-12/h7-8,11-12,15H,2-6,9-10H2,1H3.
What are the key properties of 4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine?
4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine has a molecular weight of 306.44 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-ethylsulfanylethyl)imidazol-2-yl]triazol-1-yl]piperidine is sourced from PubChem (CID 70713600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).