3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid

C8H10N4O2S — CID 69168640

IUPAC3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid
SMILESC=CCNc1nc(SC)nnc1C(=O)O
InChIInChI=1S/C8H10N4O2S/c1-3-4-9-6-5(7(13)14)11-12-8(10-6)15-2/h3H,1,4H2,2H3,(H,13,14)(H,9,10,12)
InChIKeyNTMXQODRVAMMHT-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.89
Rot. Bonds5

About 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid

3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid (PubChem CID 69168640) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid
PubChem CID69168640
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid
SMILESC=CCNc1nc(SC)nnc1C(=O)O
InChIInChI=1S/C8H10N4O2S/c1-3-4-9-6-5(7(13)14)11-12-8(10-6)15-2/h3H,1,4H2,2H3,(H,13,14)(H,9,10,12)
InChIKeyNTMXQODRVAMMHT-UHFFFAOYSA-N
XLogP0.89
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid (CID 69168640) is 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid is C=CCNc1nc(SC)nnc1C(=O)O.
What is the InChIKey of 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid?
The InChIKey is NTMXQODRVAMMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-3-4-9-6-5(7(13)14)11-12-8(10-6)15-2/h3H,1,4H2,2H3,(H,13,14)(H,9,10,12).
What are the key properties of 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid?
3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid has a molecular weight of 226.26 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 69168640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).