(6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one

C21H22N4OS — CID 98434473

IUPAC(6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCCCS[C@H]1Nc2ccccc2-c2nc(=O)c(-c3ccc(C)c(C)c3)nn21
InChIInChI=1S/C21H22N4OS/c1-4-11-27-21-22-17-8-6-5-7-16(17)19-23-20(26)18(24-25(19)21)15-10-9-13(2)14(3)12-15/h5-10,12,21-22H,4,11H2,1-3H3/t21-/m0/s1
InChIKeyXNVAROWFPBTHKD-NRFANRHFSA-N
MW378.50 g/mol
LogP4.61
Rot. Bonds4

About (6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one

(6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 98434473) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name(6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID98434473
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCCCS[C@H]1Nc2ccccc2-c2nc(=O)c(-c3ccc(C)c(C)c3)nn21
InChIInChI=1S/C21H22N4OS/c1-4-11-27-21-22-17-8-6-5-7-16(17)19-23-20(26)18(24-25(19)21)15-10-9-13(2)14(3)12-15/h5-10,12,21-22H,4,11H2,1-3H3/t21-/m0/s1
InChIKeyXNVAROWFPBTHKD-NRFANRHFSA-N
XLogP4.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one with MolForge

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Related Compounds

3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
CID 71912943
(6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98282052
(6R)-3-(4-methoxyphenyl)-6-propan-2-yl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98213316
(6S)-6-(2-methoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98213300
(6R)-6-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98213277
(6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98282083
(6S)-3-methyl-6-(2-methylpropyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 95317575
(6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 95972383
3-methyl-2-oxo-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
CID 51107858
(2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 139057679
(6S)-6-ethyl-3,6-dimethyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98282067
3-methyl-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,11,15,17,19-octaene-10,21-dione
CID 56806824

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of (6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 98434473) is (6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for (6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for (6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one is CCCS[C@H]1Nc2ccccc2-c2nc(=O)c(-c3ccc(C)c(C)c3)nn21.
What is the InChIKey of (6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is XNVAROWFPBTHKD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-4-11-27-21-22-17-8-6-5-7-16(17)19-23-20(26)18(24-25(19)21)15-10-9-13(2)14(3)12-15/h5-10,12,21-22H,4,11H2,1-3H3/t21-/m0/s1.
What are the key properties of (6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
(6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 378.50 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(3,4-dimethylphenyl)-6-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 98434473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).