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

C13H14N4OS — CID 136938779

IUPAC6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2(C)C)C(=O)N1
InChIInChI=1S/C13H14N4OS/c1-13(2)15-9-7-5-4-6-8(9)10-11(18)14-12(19-3)16-17(10)13/h4-7H,1-3H3,(H,14,16,18)
InChIKeyIVNDPXPPRMNTRM-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.23
Rot. Bonds

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

6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938779) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938779
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2(C)C)C(=O)N1
InChIInChI=1S/C13H14N4OS/c1-13(2)15-9-7-5-4-6-8(9)10-11(18)14-12(19-3)16-17(10)13/h4-7H,1-3H3,(H,14,16,18)
InChIKeyIVNDPXPPRMNTRM-UHFFFAOYSA-N
XLogP0.23
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938779) is 6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3ccccc3=NC2(C)C)C(=O)N1.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is IVNDPXPPRMNTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-13(2)15-9-7-5-4-6-8(9)10-11(18)14-12(19-3)16-17(10)13/h4-7H,1-3H3,(H,14,16,18).
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 274.35 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).