3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one

C11H11N3OS — CID 135485459

IUPAC3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCCc2ccccc2)[nH]1
InChIInChI=1S/C11H11N3OS/c15-10-8-12-14-11(13-10)16-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14,15)
InChIKeyQAXYJUSPGKNJBF-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.50
Rot. Bonds4

About 3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one

3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one (PubChem CID 135485459) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one
PubChem CID135485459
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCCc2ccccc2)[nH]1
InChIInChI=1S/C11H11N3OS/c15-10-8-12-14-11(13-10)16-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14,15)
InChIKeyQAXYJUSPGKNJBF-UHFFFAOYSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one (CID 135485459) is 3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one is O=c1cnnc(SCCc2ccccc2)[nH]1.
What is the InChIKey of 3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one?
The InChIKey is QAXYJUSPGKNJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c15-10-8-12-14-11(13-10)16-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14,15).
What are the key properties of 3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one?
3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one has a molecular weight of 233.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135485459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).