6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C7H9N3OS — CID 11217627

IUPAC6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESC=CCn1c(=S)[nH]nc(C)c1=O
InChIInChI=1S/C7H9N3OS/c1-3-4-10-6(11)5(2)8-9-7(10)12/h3H,1,4H2,2H3,(H,9,12)
InChIKeyKGJBTXHKNHEQNV-UHFFFAOYSA-N
MW183.24 g/mol
LogP0.80
Rot. Bonds2

About 6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 11217627) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID11217627
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESC=CCn1c(=S)[nH]nc(C)c1=O
InChIInChI=1S/C7H9N3OS/c1-3-4-10-6(11)5(2)8-9-7(10)12/h3H,1,4H2,2H3,(H,9,12)
InChIKeyKGJBTXHKNHEQNV-UHFFFAOYSA-N
XLogP0.80
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 11217627) is 6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is C=CCn1c(=S)[nH]nc(C)c1=O.
What is the InChIKey of 6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is KGJBTXHKNHEQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c1-3-4-10-6(11)5(2)8-9-7(10)12/h3H,1,4H2,2H3,(H,9,12).
What are the key properties of 6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 183.24 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 11217627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).