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

C16H13N3OS — CID 135430115

IUPAC3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(SCc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C16H13N3OS/c20-15-14(13-9-5-2-6-10-13)18-19-16(17-15)21-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,17,19,20)
InChIKeyGIDUYOLVTNVGNP-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.12
Rot. Bonds4

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

3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135430115) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135430115
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(SCc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C16H13N3OS/c20-15-14(13-9-5-2-6-10-13)18-19-16(17-15)21-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,17,19,20)
InChIKeyGIDUYOLVTNVGNP-UHFFFAOYSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one (CID 135430115) is 3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one is O=c1[nH]c(SCc2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is GIDUYOLVTNVGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c20-15-14(13-9-5-2-6-10-13)18-19-16(17-15)21-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,17,19,20).
What are the key properties of 3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one?
3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 295.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135430115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).