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

C20H20N4OS — CID 136939563

IUPAC6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=NC3(C)C)C(=O)N2)cc1
InChIInChI=1S/C20H20N4OS/c1-13-8-10-14(11-9-13)12-26-19-21-18(25)17-15-6-4-5-7-16(15)22-20(2,3)24(17)23-19/h4-11H,12H2,1-3H3,(H,21,23,25)
InChIKeyGOWANVJWJARTIP-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.11
Rot. Bonds2

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

6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939563) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939563
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=NC3(C)C)C(=O)N2)cc1
InChIInChI=1S/C20H20N4OS/c1-13-8-10-14(11-9-13)12-26-19-21-18(25)17-15-6-4-5-7-16(15)22-20(2,3)24(17)23-19/h4-11H,12H2,1-3H3,(H,21,23,25)
InChIKeyGOWANVJWJARTIP-UHFFFAOYSA-N
XLogP2.11
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.11
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-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939563) is 6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one is Cc1ccc(CSC2=NN3C(=c4ccccc4=NC3(C)C)C(=O)N2)cc1.
What is the InChIKey of 6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GOWANVJWJARTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-13-8-10-14(11-9-13)12-26-19-21-18(25)17-15-6-4-5-7-16(15)22-20(2,3)24(17)23-19/h4-11H,12H2,1-3H3,(H,21,23,25).
What are the key properties of 6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 364.47 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[(4-methylphenyl)methylsulfanyl]-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).