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

C8H10N4OS — CID 87719802

IUPAC3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde
SMILESC=CCNc1nc(SC)nnc1C=O
InChIInChI=1S/C8H10N4OS/c1-3-4-9-7-6(5-13)11-12-8(10-7)14-2/h3,5H,1,4H2,2H3,(H,9,10,12)
InChIKeyPSNGPKZVEINAAH-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.00
Rot. Bonds5

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

3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde (PubChem CID 87719802) has the molecular formula C8H10N4OS and a molecular weight of 210.26 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde.

Molecular Properties

Compound Name3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde
PubChem CID87719802
Molecular FormulaC8H10N4OS
Molecular Weight210.26 g/mol
Exact Mass210.06
IUPAC Name3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde
SMILESC=CCNc1nc(SC)nnc1C=O
InChIInChI=1S/C8H10N4OS/c1-3-4-9-7-6(5-13)11-12-8(10-7)14-2/h3,5H,1,4H2,2H3,(H,9,10,12)
InChIKeyPSNGPKZVEINAAH-UHFFFAOYSA-N
XLogP1.00
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-carbaldehyde?
The IUPAC name of 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde (CID 87719802) is 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde.
What is the SMILES notation for 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde?
The canonical SMILES for 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde is C=CCNc1nc(SC)nnc1C=O.
What is the InChIKey of 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde?
The InChIKey is PSNGPKZVEINAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4OS/c1-3-4-9-7-6(5-13)11-12-8(10-7)14-2/h3,5H,1,4H2,2H3,(H,9,10,12).
What are the key properties of 3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde?
3-methylsulfanyl-5-(prop-2-enylamino)-1,2,4-triazine-6-carbaldehyde has a molecular weight of 210.26 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 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-carbaldehyde is sourced from PubChem (CID 87719802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).