5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid

C4H3N3O2S — CID 138571065

IUPAC5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1n[nH]cnc1=S
InChIInChI=1S/C4H3N3O2S/c8-4(9)2-3(10)5-1-6-7-2/h1H,(H,8,9)(H,5,6,10)
InChIKeyIGVJLAQSIKNVGN-UHFFFAOYSA-N
MW157.15 g/mol
LogP0.23
Rot. Bonds1

About 5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid

5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid (PubChem CID 138571065) has the molecular formula C4H3N3O2S and a molecular weight of 157.15 g/mol. Its IUPAC name is 5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid
PubChem CID138571065
Molecular FormulaC4H3N3O2S
Molecular Weight157.15 g/mol
Exact Mass156.99
IUPAC Name5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1n[nH]cnc1=S
InChIInChI=1S/C4H3N3O2S/c8-4(9)2-3(10)5-1-6-7-2/h1H,(H,8,9)(H,5,6,10)
InChIKeyIGVJLAQSIKNVGN-UHFFFAOYSA-N
XLogP0.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.15
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid
CID 175084859
4-Carboxy-1,2,3-triazole-5-thiol trisodium salt
CID 70603934
palladium;pyrazine-2,3-dicarboxylic acid
CID 174785540
5-bromopyrimidine-4-carboxylic acid
CID 21329200
5-(4-methylphenyl)-4-oxo-1H-pyridazine-3-carboxylic acid
CID 162450426
ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid
CID 157269829
3-methoxypyrazine-2-carboxylic acid
CID 22395692
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
5-methoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998517
oxalic acid;1,3-oxazole-4,5-dicarboxylic acid
CID 175333837
2-oxo-1,3-dihydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 167724244
3-hydroxy-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 19960297

Frequently Asked Questions

What is the IUPAC name of 5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid (CID 138571065) is 5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid is O=C(O)c1n[nH]cnc1=S.
What is the InChIKey of 5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid?
The InChIKey is IGVJLAQSIKNVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O2S/c8-4(9)2-3(10)5-1-6-7-2/h1H,(H,8,9)(H,5,6,10).
What are the key properties of 5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid?
5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid has a molecular weight of 157.15 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 138571065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).