6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one

C9H11N3O2S — CID 118652702

IUPAC6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one
SMILESC=CCn1nc(C(C)=O)c(=O)nc1SC
InChIInChI=1S/C9H11N3O2S/c1-4-5-12-9(15-3)10-8(14)7(11-12)6(2)13/h4H,1,5H2,2-3H3
InChIKeyOHJITMQDEMAVIH-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.75
Rot. Bonds4

About 6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one

6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one (PubChem CID 118652702) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one
PubChem CID118652702
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one
SMILESC=CCn1nc(C(C)=O)c(=O)nc1SC
InChIInChI=1S/C9H11N3O2S/c1-4-5-12-9(15-3)10-8(14)7(11-12)6(2)13/h4H,1,5H2,2-3H3
InChIKeyOHJITMQDEMAVIH-UHFFFAOYSA-N
XLogP0.75
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.75
H-Bond Donors ≤ 50
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 6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one?
The IUPAC name of 6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one (CID 118652702) is 6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one is C=CCn1nc(C(C)=O)c(=O)nc1SC.
What is the InChIKey of 6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one?
The InChIKey is OHJITMQDEMAVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-4-5-12-9(15-3)10-8(14)7(11-12)6(2)13/h4H,1,5H2,2-3H3.
What are the key properties of 6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one?
6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one has a molecular weight of 225.27 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one is sourced from PubChem (CID 118652702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).