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

C9H7N3OS — CID 732514

IUPAC6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1-c1ccccc1
InChIInChI=1S/C9H7N3OS/c13-8-7(11-12-9(14)10-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12,13,14)
InChIKeyWAQGGKJKDGJEEA-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.49
Rot. Bonds1

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

6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 732514) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is 6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID732514
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1-c1ccccc1
InChIInChI=1S/C9H7N3OS/c13-8-7(11-12-9(14)10-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12,13,14)
InChIKeyWAQGGKJKDGJEEA-UHFFFAOYSA-N
XLogP1.49
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dihydro-5-oxo-3-phenyl-1H-pyrazole-1-carbothioamide
CID 2723870
6-Phenyl-1,2,4-triazine-3,5(2h,4h)-dione
CID 253363
3,4-Dihydro-6-(phenylmethyl)-3-thioxo-1,2,4-triazin-5(2H)-one
CID 659040
4-Amino-3-mercapto-6-phenyl-1,2,4-triazin-5(4H)-one
CID 4096251
6-[(4-Tert-butylphenyl)methyl]-3-sulfanyl-2,5-dihydro-1,2,4-triazin-5-one
CID 2366805
6-(3,4-Difluorophenyl)-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one
CID 7063888
6-(4-methylphenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 7063879
6-benzyl-2H-[1,2,4]triazine-3,5-dione
CID 576546
6-(4-Chlorophenyl)-3-thioxo-3,4-dihydro-1,2,4-tri-azin-5(2h)-one
CID 2818538
6-(4-Fluorobenzyl)-3-mercapto-1,2,4-triazin-5-ol
CID 82554304
4-(Diacetylmethyleneamino)-6-phenyl-3-thioxo-2,3-dihydro-1,2,4-triazine-5(4h)-one
CID 15311343
4-amino-6-benzyl-3-mercapto-1,2,4-triazin-5(4H)-one
CID 13786044

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 732514) is 6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1[nH]c(=S)[nH]nc1-c1ccccc1.
What is the InChIKey of 6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is WAQGGKJKDGJEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS/c13-8-7(11-12-9(14)10-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12,13,14).
What are the key properties of 6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 205.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 732514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).