2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium

C11H16N6OS — CID 132776089

IUPAC2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium
SMILESC1COCC[NH2+]1.Cn1nc(-c2cnccn2)nc1[S-]
InChIInChI=1S/C7H7N5S.C4H9NO/c1-12-7(13)10-6(11-12)5-4-8-2-3-9-5;1-3-6-4-2-5-1/h2-4H,1H3,(H,10,11,13);5H,1-4H2
InChIKeyOWICUKPYAWCJAE-UHFFFAOYSA-N
MW280.36 g/mol
LogP-1.24
Rot. Bonds1

About 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium

2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium (PubChem CID 132776089) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium.

Molecular Properties

Compound Name2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium
PubChem CID132776089
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium
SMILESC1COCC[NH2+]1.Cn1nc(-c2cnccn2)nc1[S-]
InChIInChI=1S/C7H7N5S.C4H9NO/c1-12-7(13)10-6(11-12)5-4-8-2-3-9-5;1-3-6-4-2-5-1/h2-4H,1H3,(H,10,11,13);5H,1-4H2
InChIKeyOWICUKPYAWCJAE-UHFFFAOYSA-N
XLogP-1.24
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[(5-methylpyrazin-2-yl)methyl]morpholine
CID 72141674
(2R)-4-(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-propan-2-ylmorpholine
CID 171359709
4-[2-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine
CID 1435275
4-[2-(3-Methylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)ethyl]morpholine
CID 1435286
2-[4-(2-Methoxyethyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyrazine
CID 3228121
8-(4-Morpholinylmethyl)-3-(2-pyrazinyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrimidine
CID 12143099
Ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate
CID 58539736
2-[5-(Diethoxymethyl)-1-methyl-1h-1,2,4-triazol-3-yl]pyrazine
CID 58764078
Ethyl {5-[5-(piperazin-1-yl)pyrazin-2-yl]-2H-tetrazol-2-yl}acetate Hydrochloride
CID 86659967
4-[2-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium
CID 7435592
2-[[4-(2-Hydroxyethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]amino]ethanol
CID 15449061
Ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate
CID 43839965

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium?
The IUPAC name of 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium (CID 132776089) is 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium.
What is the SMILES notation for 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium?
The canonical SMILES for 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium is C1COCC[NH2+]1.Cn1nc(-c2cnccn2)nc1[S-].
What is the InChIKey of 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium?
The InChIKey is OWICUKPYAWCJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5S.C4H9NO/c1-12-7(13)10-6(11-12)5-4-8-2-3-9-5;1-3-6-4-2-5-1/h2-4H,1H3,(H,10,11,13);5H,1-4H2.
What are the key properties of 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium?
2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium has a molecular weight of 280.36 g/mol, XLogP of -1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium is sourced from PubChem (CID 132776089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).