3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H20N4OS — CID 136939113

IUPAC3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2c(C)cc(C)cc2C)C(=O)N1
InChIInChI=1S/C20H20N4OS/c1-11-9-12(2)16(13(3)10-11)18-21-15-8-6-5-7-14(15)17-19(25)22-20(26-4)23-24(17)18/h5-10,18H,1-4H3,(H,22,23,25)
InChIKeySBNCBUCVLKNFMM-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.12
Rot. Bonds1

About 3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939113) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939113
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2c(C)cc(C)cc2C)C(=O)N1
InChIInChI=1S/C20H20N4OS/c1-11-9-12(2)16(13(3)10-11)18-21-15-8-6-5-7-14(15)17-19(25)22-20(26-4)23-24(17)18/h5-10,18H,1-4H3,(H,22,23,25)
InChIKeySBNCBUCVLKNFMM-UHFFFAOYSA-N
XLogP2.12
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939113) is 3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3ccccc3=NC2c2c(C)cc(C)cc2C)C(=O)N1.
What is the InChIKey of 3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is SBNCBUCVLKNFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-11-9-12(2)16(13(3)10-11)18-21-15-8-6-5-7-14(15)17-19(25)22-20(26-4)23-24(17)18/h5-10,18H,1-4H3,(H,22,23,25).
What are the key properties of 3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 364.47 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-(2,4,6-trimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).