3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one

C12H15N3OS — CID 135429881

IUPAC3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one
SMILESCC1(C)NN=C(SCc2ccccc2)NC1=O
InChIInChI=1S/C12H15N3OS/c1-12(2)10(16)13-11(14-15-12)17-8-9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3,(H,13,14,16)
InChIKeyLKCYDITVYNZTTR-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.69
Rot. Bonds2

About 3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one

3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one (PubChem CID 135429881) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one
PubChem CID135429881
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one
SMILESCC1(C)NN=C(SCc2ccccc2)NC1=O
InChIInChI=1S/C12H15N3OS/c1-12(2)10(16)13-11(14-15-12)17-8-9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3,(H,13,14,16)
InChIKeyLKCYDITVYNZTTR-UHFFFAOYSA-N
XLogP1.69
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one?
The IUPAC name of 3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one (CID 135429881) is 3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one.
What is the SMILES notation for 3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one?
The canonical SMILES for 3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one is CC1(C)NN=C(SCc2ccccc2)NC1=O.
What is the InChIKey of 3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one?
The InChIKey is LKCYDITVYNZTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-12(2)10(16)13-11(14-15-12)17-8-9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3,(H,13,14,16).
What are the key properties of 3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one?
3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one has a molecular weight of 249.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one is sourced from PubChem (CID 135429881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).