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

C9H8N4OS — CID 4096251

IUPAC4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(-c2ccccc2)c1=O
InChIInChI=1S/C9H8N4OS/c10-13-8(14)7(11-12-9(13)15)6-4-2-1-3-5-6/h1-5H,10H2,(H,12,15)
InChIKeyURPPDVOLORWAAP-UHFFFAOYSA-N
MW220.26 g/mol
LogP0.68
Rot. Bonds1

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

4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 4096251) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is 4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID4096251
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(-c2ccccc2)c1=O
InChIInChI=1S/C9H8N4OS/c10-13-8(14)7(11-12-9(13)15)6-4-2-1-3-5-6/h1-5H,10H2,(H,12,15)
InChIKeyURPPDVOLORWAAP-UHFFFAOYSA-N
XLogP0.68
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 50.68
H-Bond Donors ≤ 52
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 4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 4096251) is 4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nn1c(=S)[nH]nc(-c2ccccc2)c1=O.
What is the InChIKey of 4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is URPPDVOLORWAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS/c10-13-8(14)7(11-12-9(13)15)6-4-2-1-3-5-6/h1-5H,10H2,(H,12,15).
What are the key properties of 4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 220.26 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 4096251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).