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'}

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

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Related Compounds

4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
CID 126426357
(2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride
CID 154905547
2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 121496231
N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 121498778
(3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide
CID 126449740
2,5-dimethyl-4-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole;hydrochloride
CID 154905834
3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
CID 154906531
1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 134021319
[3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol
CID 111975896
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium
CID 2101833
(2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 126447723
(2S)-N-cyclopentyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 126438872

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).