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

C10H9N3OS — CID 135450607

IUPAC3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C10H9N3OS/c1-15-10-11-9(14)8(12-13-10)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13,14)
InChIKeyXHHHXWUBPUAMPZ-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.55
Rot. Bonds2

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

3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135450607) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135450607
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C10H9N3OS/c1-15-10-11-9(14)8(12-13-10)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13,14)
InChIKeyXHHHXWUBPUAMPZ-UHFFFAOYSA-N
XLogP1.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Desaminometamitron
CID 135413636
3,6-Diphenyl-1,2,4-triazin-5-ol
CID 135413064
6-phenyl-3-prop-2-ynylsulfanyl-2H-1,2,4-triazin-5-one
CID 135420625
Pentyl [(5-oxo-6-phenyl-4,5-dihydro-1,2,4-triazin-3-yl)thio]acetate
CID 135468506
3-[(2-methylbenzyl)thio]-6-phenyl-1,2,4-triazin-5(4H)-one
CID 135471690
3-Benzylsulfanyl-6-phenyl-4H-[1,2,4]triazin-5-one
CID 135430115
(5-Oxo-6-phenyl-4,5-dihydro-[1,2,4]triazin-3-ylsulfanyl)-acetic acid ethyl ester
CID 135412128
(Z)-5-benzyl-2-((E)-(1-phenylethylidene)hydrazono)thiazolidin-4-one
CID 135472832
5-Benzyl-1,3-thiazolidine-2,4-dione 2-[(1-methylethylidene)hydrazone]
CID 135817227
6-Benzyl-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135479640
(2Z)-5-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135509610
6-(2-Aminophenyl)-3-(methylsulfanyl)-1,2,4-triazin-5-ol
CID 135407499

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one (CID 135450607) is 3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one is CSc1nnc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is XHHHXWUBPUAMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c1-15-10-11-9(14)8(12-13-10)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13,14).
What are the key properties of 3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 219.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135450607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).