4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride

C16H27ClN4OS — CID 154906233

IUPAC4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
SMILESC=CCn1c(SCCC2CCOC2)nnc1C1CCNCC1.Cl
InChIInChI=1S/C16H26N4OS.ClH/c1-2-9-20-15(14-3-7-17-8-4-14)18-19-16(20)22-11-6-13-5-10-21-12-13;/h2,13-14,17H,1,3-12H2;1H
InChIKeyHGZSAVINJMYWHM-UHFFFAOYSA-N
MW358.94 g/mol
LogP2.87
Rot. Bonds7

About 4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride

4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride (PubChem CID 154906233) has the molecular formula C16H27ClN4OS and a molecular weight of 358.94 g/mol. Its IUPAC name is 4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
PubChem CID154906233
Molecular FormulaC16H27ClN4OS
Molecular Weight358.94 g/mol
Exact Mass358.16
IUPAC Name4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
SMILESC=CCn1c(SCCC2CCOC2)nnc1C1CCNCC1.Cl
InChIInChI=1S/C16H26N4OS.ClH/c1-2-9-20-15(14-3-7-17-8-4-14)18-19-16(20)22-11-6-13-5-10-21-12-13;/h2,13-14,17H,1,3-12H2;1H
InChIKeyHGZSAVINJMYWHM-UHFFFAOYSA-N
XLogP2.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.94
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The IUPAC name of 4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride (CID 154906233) is 4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride.
What is the SMILES notation for 4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The canonical SMILES for 4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride is C=CCn1c(SCCC2CCOC2)nnc1C1CCNCC1.Cl.
What is the InChIKey of 4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The InChIKey is HGZSAVINJMYWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.ClH/c1-2-9-20-15(14-3-7-17-8-4-14)18-19-16(20)22-11-6-13-5-10-21-12-13;/h2,13-14,17H,1,3-12H2;1H.
What are the key properties of 4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride has a molecular weight of 358.94 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride is sourced from PubChem (CID 154906233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).