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

C10H12N6O2S — CID 46238322

IUPAC4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione
SMILES[O-][n+]1ccnc(-c2n[nH]c(=S)n2N2CCOCC2)c1
InChIInChI=1S/C10H12N6O2S/c17-15-2-1-11-8(7-15)9-12-13-10(19)16(9)14-3-5-18-6-4-14/h1-2,7H,3-6H2,(H,13,19)
InChIKeyLPZKDAMXXXCOKV-UHFFFAOYSA-N
MW280.31 g/mol
LogP-0.40
Rot. Bonds2

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

4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 46238322) has the molecular formula C10H12N6O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID46238322
Molecular FormulaC10H12N6O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione
SMILES[O-][n+]1ccnc(-c2n[nH]c(=S)n2N2CCOCC2)c1
InChIInChI=1S/C10H12N6O2S/c17-15-2-1-11-8(7-15)9-12-13-10(19)16(9)14-3-5-18-6-4-14/h1-2,7H,3-6H2,(H,13,19)
InChIKeyLPZKDAMXXXCOKV-UHFFFAOYSA-N
XLogP-0.40
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-morpholin-4-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83017716
3-(hydroxymethyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione
CID 83019374
4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
CID 18523941
4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
CID 18524231
4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 83018417
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
4-(2,3,4,5-tetramethylpyrrol-1-yl)morpholine
CID 12708663
3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 5044512
3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257185
3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 3803772
3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
CID 4291278

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione (CID 46238322) is 4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione is [O-][n+]1ccnc(-c2n[nH]c(=S)n2N2CCOCC2)c1.
What is the InChIKey of 4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LPZKDAMXXXCOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S/c17-15-2-1-11-8(7-15)9-12-13-10(19)16(9)14-3-5-18-6-4-14/h1-2,7H,3-6H2,(H,13,19).
What are the key properties of 4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione?
4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 280.31 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-3-(4-oxidopyrazin-4-ium-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46238322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).