4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione

C12H20N4OS — CID 25323454

IUPAC4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCCCC2)n1C[C@@H]1CCCO1
InChIInChI=1S/C12H20N4OS/c18-12-14-13-11(15-6-2-1-3-7-15)16(12)9-10-5-4-8-17-10/h10H,1-9H2,(H,14,18)/t10-/m0/s1
InChIKeyIETOCPAEZACYLX-JTQLQIEISA-N
MW268.39 g/mol
LogP2.11
Rot. Bonds3

About 4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione

4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 25323454) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID25323454
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCCCC2)n1C[C@@H]1CCCO1
InChIInChI=1S/C12H20N4OS/c18-12-14-13-11(15-6-2-1-3-7-15)16(12)9-10-5-4-8-17-10/h10H,1-9H2,(H,14,18)/t10-/m0/s1
InChIKeyIETOCPAEZACYLX-JTQLQIEISA-N
XLogP2.11
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione (CID 25323454) is 4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N2CCCCC2)n1C[C@@H]1CCCO1.
What is the InChIKey of 4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is IETOCPAEZACYLX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4OS/c18-12-14-13-11(15-6-2-1-3-7-15)16(12)9-10-5-4-8-17-10/h10H,1-9H2,(H,14,18)/t10-/m0/s1.
What are the key properties of 4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione?
4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 268.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 25323454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).