3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione

C14H12N4O3S — CID 15311343

IUPAC3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione
SMILESCC(=O)C(=Nn1c(=S)[nH]nc(-c2ccccc2)c1=O)C(C)=O
InChIInChI=1S/C14H12N4O3S/c1-8(19)11(9(2)20)17-18-13(21)12(15-16-14(18)22)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,16,22)
InChIKeyUVYQYTQNUJPOOA-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.35
Rot. Bonds4

About 3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione

3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione (PubChem CID 15311343) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione
PubChem CID15311343
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione
SMILESCC(=O)C(=Nn1c(=S)[nH]nc(-c2ccccc2)c1=O)C(C)=O
InChIInChI=1S/C14H12N4O3S/c1-8(19)11(9(2)20)17-18-13(21)12(15-16-14(18)22)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,16,22)
InChIKeyUVYQYTQNUJPOOA-UHFFFAOYSA-N
XLogP1.35
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione?
The IUPAC name of 3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione (CID 15311343) is 3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione.
What is the SMILES notation for 3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione?
The canonical SMILES for 3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione is CC(=O)C(=Nn1c(=S)[nH]nc(-c2ccccc2)c1=O)C(C)=O.
What is the InChIKey of 3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione?
The InChIKey is UVYQYTQNUJPOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-8(19)11(9(2)20)17-18-13(21)12(15-16-14(18)22)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,16,22).
What are the key properties of 3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione?
3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione has a molecular weight of 316.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-4-yl)imino]pentane-2,4-dione is sourced from PubChem (CID 15311343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).