6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one

C13H13N3OS — CID 135656475

IUPAC6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
SMILESC=CCSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H13N3OS/c1-2-8-18-13-14-12(17)11(15-16-13)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,16,17)
InChIKeyUUFAUBNDCIKXNT-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.03
Rot. Bonds5

About 6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one

6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135656475) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135656475
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
SMILESC=CCSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H13N3OS/c1-2-8-18-13-14-12(17)11(15-16-13)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,16,17)
InChIKeyUUFAUBNDCIKXNT-UHFFFAOYSA-N
XLogP2.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
6-methyl-3-((2-methylbenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 135403329
3-[(2-methylbenzyl)thio]-6-phenyl-1,2,4-triazin-5(4H)-one
CID 135471690
5-benzyl-6-methyl-2-(propan-2-ylsulfanyl)pyrimidin-4(3H)-one
CID 135449277
3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5-ol
CID 135408457
3-benzyl-7-(methylthio)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 2825642
3-Benzylsulfanyl-6-phenyl-4H-[1,2,4]triazin-5-one
CID 135430115
3-[(3,5-dimethylbenzyl)thio]-6-methyl-1,2,4-triazin-5(4H)-one
CID 135459265
6-Methyl-3-[(4-methylbenzyl)thio]-1,2,4-triazin-5(2H)-one
CID 135472819
(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 6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one (CID 135656475) is 6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one is C=CCSc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is UUFAUBNDCIKXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-8-18-13-14-12(17)11(15-16-13)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,16,17).
What are the key properties of 6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 259.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135656475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).