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

C21H22N4OS — CID 137236165

IUPAC(6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(C(C)(C)C)cc2)C(=O)N1
InChIInChI=1S/C21H22N4OS/c1-21(2,3)14-11-9-13(10-12-14)18-22-16-8-6-5-7-15(16)17-19(26)23-20(27-4)24-25(17)18/h5-12,18H,1-4H3,(H,23,24,26)/t18-/m1/s1
InChIKeyYZIYHUHAHOOMIX-GOSISDBHSA-N
MW378.50 g/mol
LogP2.49
Rot. Bonds1

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

(6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236165) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236165
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(C(C)(C)C)cc2)C(=O)N1
InChIInChI=1S/C21H22N4OS/c1-21(2,3)14-11-9-13(10-12-14)18-22-16-8-6-5-7-15(16)17-19(26)23-20(27-4)24-25(17)18/h5-12,18H,1-4H3,(H,23,24,26)/t18-/m1/s1
InChIKeyYZIYHUHAHOOMIX-GOSISDBHSA-N
XLogP2.49
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236165) is (6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(C(C)(C)C)cc2)C(=O)N1.
What is the InChIKey of (6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YZIYHUHAHOOMIX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-21(2,3)14-11-9-13(10-12-14)18-22-16-8-6-5-7-15(16)17-19(26)23-20(27-4)24-25(17)18/h5-12,18H,1-4H3,(H,23,24,26)/t18-/m1/s1.
What are the key properties of (6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 378.50 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).