3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one

C14H16N4OS — CID 136938756

IUPAC3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2(C)C)C(=O)N1
InChIInChI=1S/C14H16N4OS/c1-4-20-13-15-12(19)11-9-7-5-6-8-10(9)16-14(2,3)18(11)17-13/h5-8H,4H2,1-3H3,(H,15,17,19)
InChIKeyDOHAJMLJMYIARS-UHFFFAOYSA-N
MW288.38 g/mol
LogP0.62
Rot. Bonds1

About 3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938756) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938756
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2(C)C)C(=O)N1
InChIInChI=1S/C14H16N4OS/c1-4-20-13-15-12(19)11-9-7-5-6-8-10(9)16-14(2,3)18(11)17-13/h5-8H,4H2,1-3H3,(H,15,17,19)
InChIKeyDOHAJMLJMYIARS-UHFFFAOYSA-N
XLogP0.62
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938756) is 3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=NC2(C)C)C(=O)N1.
What is the InChIKey of 3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DOHAJMLJMYIARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-4-20-13-15-12(19)11-9-7-5-6-8-10(9)16-14(2,3)18(11)17-13/h5-8H,4H2,1-3H3,(H,15,17,19).
What are the key properties of 3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 288.38 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).