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

C5H5N3O2S — CID 175084859

IUPAC3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid
SMILESCc1nc(=S)c(C(=O)O)n[nH]1
InChIInChI=1S/C5H5N3O2S/c1-2-6-4(11)3(5(9)10)8-7-2/h1H3,(H,9,10)(H,6,7,11)
InChIKeyAAQOIOAKMHEAQZ-UHFFFAOYSA-N
MW171.18 g/mol
LogP0.54
Rot. Bonds1

About 3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid

3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid (PubChem CID 175084859) has the molecular formula C5H5N3O2S and a molecular weight of 171.18 g/mol. Its IUPAC name is 3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid
PubChem CID175084859
Molecular FormulaC5H5N3O2S
Molecular Weight171.18 g/mol
Exact Mass171.01
IUPAC Name3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid
SMILESCc1nc(=S)c(C(=O)O)n[nH]1
InChIInChI=1S/C5H5N3O2S/c1-2-6-4(11)3(5(9)10)8-7-2/h1H3,(H,9,10)(H,6,7,11)
InChIKeyAAQOIOAKMHEAQZ-UHFFFAOYSA-N
XLogP0.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.54
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

2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
CID 18739550
5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid
CID 138571065
5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid
CID 56762721
(E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid
CID 23528312
acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid
CID 158748377
3-methyl-5-oxo-4H-1,2,4-triazine-6-carboxylic acid
CID 135905248
3,6-dimethylpyrazine-2,5-dicarboxylic acid;dihydrochloride
CID 70617975
3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate
CID 75531250
4-methyl-5-propyl-1H-pyrazole-3-carboxylic acid
CID 70208917
5-methyl-4-(2-methylphenyl)-1H-pyrazole-3-carboxylic acid
CID 82471436
3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione
CID 175355570
4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid
CID 61346351

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid (CID 175084859) is 3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid is Cc1nc(=S)c(C(=O)O)n[nH]1.
What is the InChIKey of 3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid?
The InChIKey is AAQOIOAKMHEAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O2S/c1-2-6-4(11)3(5(9)10)8-7-2/h1H3,(H,9,10)(H,6,7,11).
What are the key properties of 3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid?
3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid has a molecular weight of 171.18 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 175084859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).