2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one

C11H11N3OS — CID 554108

IUPAC2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one
SMILESCn1nc(-c2ccccc2)c(=O)n(C)c1=S
InChIInChI=1S/C11H11N3OS/c1-13-10(15)9(12-14(2)11(13)16)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyIORZBJYAPRLGQS-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.52
Rot. Bonds1

About 2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one

2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one (PubChem CID 554108) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one
PubChem CID554108
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one
SMILESCn1nc(-c2ccccc2)c(=O)n(C)c1=S
InChIInChI=1S/C11H11N3OS/c1-13-10(15)9(12-14(2)11(13)16)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyIORZBJYAPRLGQS-UHFFFAOYSA-N
XLogP1.52
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one?
The IUPAC name of 2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one (CID 554108) is 2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one.
What is the SMILES notation for 2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one?
The canonical SMILES for 2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one is Cn1nc(-c2ccccc2)c(=O)n(C)c1=S.
What is the InChIKey of 2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one?
The InChIKey is IORZBJYAPRLGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-13-10(15)9(12-14(2)11(13)16)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one?
2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one has a molecular weight of 233.30 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one is sourced from PubChem (CID 554108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).