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

C20H20N4OS2 — CID 136940951

IUPAC6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(SC)cc2)C(=O)N1
InChIInChI=1S/C20H20N4OS2/c1-3-12-27-20-22-19(25)17-15-6-4-5-7-16(15)21-18(24(17)23-20)13-8-10-14(26-2)11-9-13/h4-11,18H,3,12H2,1-2H3,(H,22,23,25)
InChIKeyVMLXJIQHBMRKEW-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.69
Rot. Bonds4

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

6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940951) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940951
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(SC)cc2)C(=O)N1
InChIInChI=1S/C20H20N4OS2/c1-3-12-27-20-22-19(25)17-15-6-4-5-7-16(15)21-18(24(17)23-20)13-8-10-14(26-2)11-9-13/h4-11,18H,3,12H2,1-2H3,(H,22,23,25)
InChIKeyVMLXJIQHBMRKEW-UHFFFAOYSA-N
XLogP2.69
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235597
(6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237750
6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940931
(6R)-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237686
6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940337
6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940976
3-ethylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940922
(6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237091
(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237641
(6S)-3-butylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236691
(6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237876
(6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237621

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940951) is 6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=NC2c2ccc(SC)cc2)C(=O)N1.
What is the InChIKey of 6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is VMLXJIQHBMRKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-3-12-27-20-22-19(25)17-15-6-4-5-7-16(15)21-18(24(17)23-20)13-8-10-14(26-2)11-9-13/h4-11,18H,3,12H2,1-2H3,(H,22,23,25).
What are the key properties of 6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 396.54 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).