4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine

C16H26N4OS — CID 126426357

IUPAC4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
SMILESC=CCn1c(SC[C@@H]2CCCCO2)nnc1C1CCNCC1
InChIInChI=1S/C16H26N4OS/c1-2-10-20-15(13-6-8-17-9-7-13)18-19-16(20)22-12-14-5-3-4-11-21-14/h2,13-14,17H,1,3-12H2/t14-/m0/s1
InChIKeyOGVDMPDDWRTMGW-AWEZNQCLSA-N
MW322.48 g/mol
LogP2.59
Rot. Bonds6

About 4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine

4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 126426357) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
PubChem CID126426357
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
SMILESC=CCn1c(SC[C@@H]2CCCCO2)nnc1C1CCNCC1
InChIInChI=1S/C16H26N4OS/c1-2-10-20-15(13-6-8-17-9-7-13)18-19-16(20)22-12-14-5-3-4-11-21-14/h2,13-14,17H,1,3-12H2/t14-/m0/s1
InChIKeyOGVDMPDDWRTMGW-AWEZNQCLSA-N
XLogP2.59
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide
CID 126449740
4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906233
(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
N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 121498778
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
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
(2S)-N-cyclopentyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 126438872
2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 121496231
4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 126441449
4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 96580253
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 47096178
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium
CID 2101833

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine (CID 126426357) is 4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine is C=CCn1c(SC[C@@H]2CCCCO2)nnc1C1CCNCC1.
What is the InChIKey of 4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is OGVDMPDDWRTMGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-2-10-20-15(13-6-8-17-9-7-13)18-19-16(20)22-12-14-5-3-4-11-21-14/h2,13-14,17H,1,3-12H2/t14-/m0/s1.
What are the key properties of 4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine?
4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 322.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126426357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).