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

C15H19N3OS — CID 135629888

IUPAC3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCCCCCCSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H19N3OS/c1-2-3-4-8-11-20-15-16-14(19)13(17-18-15)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,16,18,19)
InChIKeyOGQLIWBRWHUTEL-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.50
Rot. Bonds7

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

3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135629888) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135629888
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCCCCCCSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H19N3OS/c1-2-3-4-8-11-20-15-16-14(19)13(17-18-15)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,16,18,19)
InChIKeyOGQLIWBRWHUTEL-UHFFFAOYSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Desaminometamitron
CID 135413636
6-phenyl-3-prop-2-ynylsulfanyl-2H-1,2,4-triazin-5-one
CID 135420625
6-Methyl-3-phenethylsulfanyl-2H-[1,2,4]triazin-5-one
CID 135399067
3-(Methylsulfanyl)-6-phenyl-1,2,4-triazin-5(2H)-one
CID 135450607
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
6-(2-Aminophenyl)-3-(heptylthio)-1,2,4-triazin-5-ol
CID 135472747
6-(2-aminophenyl)-3-(pentylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135478952
3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5-ol
CID 135408457
6-(2-Aminophenyl)-3-(butylsulfanyl)-1,2,4-triazin-5-ol
CID 135449260
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

Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one (CID 135629888) is 3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one is CCCCCCSc1nnc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is OGQLIWBRWHUTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-2-3-4-8-11-20-15-16-14(19)13(17-18-15)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,16,18,19).
What are the key properties of 3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 289.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135629888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).