3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine

C9H16N4S — CID 62355670

IUPAC3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine
SMILESc1n[nH]c(SCCC2CCCNC2)n1
InChIInChI=1S/C9H16N4S/c1-2-8(6-10-4-1)3-5-14-9-11-7-12-13-9/h7-8,10H,1-6H2,(H,11,12,13)
InChIKeyQUWITWKHSPMXHL-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.29
Rot. Bonds4

About 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine

3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine (PubChem CID 62355670) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine.

Molecular Properties

Compound Name3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine
PubChem CID62355670
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine
SMILESc1n[nH]c(SCCC2CCCNC2)n1
InChIInChI=1S/C9H16N4S/c1-2-8(6-10-4-1)3-5-14-9-11-7-12-13-9/h7-8,10H,1-6H2,(H,11,12,13)
InChIKeyQUWITWKHSPMXHL-UHFFFAOYSA-N
XLogP1.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine?
The IUPAC name of 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine (CID 62355670) is 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine.
What is the SMILES notation for 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine?
The canonical SMILES for 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine is c1n[nH]c(SCCC2CCCNC2)n1.
What is the InChIKey of 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine?
The InChIKey is QUWITWKHSPMXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-2-8(6-10-4-1)3-5-14-9-11-7-12-13-9/h7-8,10H,1-6H2,(H,11,12,13).
What are the key properties of 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine?
3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine has a molecular weight of 212.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine is sourced from PubChem (CID 62355670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).