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

C7H13N3OS — CID 21037566

IUPAC3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one
SMILESCCSC1=NC(=O)C(C)NN1C
InChIInChI=1S/C7H13N3OS/c1-4-12-7-8-6(11)5(2)9-10(7)3/h5,9H,4H2,1-3H3
InChIKeyZPBMHXIVFPOKFN-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.46
Rot. Bonds1

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

3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one (PubChem CID 21037566) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one
PubChem CID21037566
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one
SMILESCCSC1=NC(=O)C(C)NN1C
InChIInChI=1S/C7H13N3OS/c1-4-12-7-8-6(11)5(2)9-10(7)3/h5,9H,4H2,1-3H3
InChIKeyZPBMHXIVFPOKFN-UHFFFAOYSA-N
XLogP0.46
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one?
The IUPAC name of 3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one (CID 21037566) is 3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one.
What is the SMILES notation for 3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one?
The canonical SMILES for 3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one is CCSC1=NC(=O)C(C)NN1C.
What is the InChIKey of 3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one?
The InChIKey is ZPBMHXIVFPOKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-4-12-7-8-6(11)5(2)9-10(7)3/h5,9H,4H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one?
3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one has a molecular weight of 187.27 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2,6-dimethyl-1,6-dihydro-1,2,4-triazin-5-one is sourced from PubChem (CID 21037566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).