3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione

C7H12N4O2S — CID 83019374

IUPAC3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione
SMILESOCc1n[nH]c(=S)n1N1CCOCC1
InChIInChI=1S/C7H12N4O2S/c12-5-6-8-9-7(14)11(6)10-1-3-13-4-2-10/h12H,1-5H2,(H,9,14)
InChIKeyGYWDWPDYADPUET-UHFFFAOYSA-N
MW216.27 g/mol
LogP-0.60
Rot. Bonds2

About 3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione

3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 83019374) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID83019374
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione
SMILESOCc1n[nH]c(=S)n1N1CCOCC1
InChIInChI=1S/C7H12N4O2S/c12-5-6-8-9-7(14)11(6)10-1-3-13-4-2-10/h12H,1-5H2,(H,9,14)
InChIKeyGYWDWPDYADPUET-UHFFFAOYSA-N
XLogP-0.60
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-morpholin-4-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83017716
4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 10397235
4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione
CID 46238322
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080
4-tert-butyl-3-morpholin-4-yl-1H-imidazole-2-thione
CID 83020185
3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 56696930
1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
CID 43074895
4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
CID 18523941
4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 46237913
N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 4188694
4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 106033962

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione (CID 83019374) is 3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione is OCc1n[nH]c(=S)n1N1CCOCC1.
What is the InChIKey of 3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GYWDWPDYADPUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c12-5-6-8-9-7(14)11(6)10-1-3-13-4-2-10/h12H,1-5H2,(H,9,14).
What are the key properties of 3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 216.27 g/mol, XLogP of -0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83019374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).