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

C21H23N5OS — CID 136940931

IUPAC6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(N(C)C)cc2)C(=O)N1
InChIInChI=1S/C21H23N5OS/c1-4-13-28-21-23-20(27)18-16-7-5-6-8-17(16)22-19(26(18)24-21)14-9-11-15(12-10-14)25(2)3/h5-12,19H,4,13H2,1-3H3,(H,23,24,27)
InChIKeyJLFLFGSETVWJIE-UHFFFAOYSA-N
MW393.52 g/mol
LogP2.04
Rot. Bonds4

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

6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940931) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940931
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(N(C)C)cc2)C(=O)N1
InChIInChI=1S/C21H23N5OS/c1-4-13-28-21-23-20(27)18-16-7-5-6-8-17(16)22-19(26(18)24-21)14-9-11-15(12-10-14)25(2)3/h5-12,19H,4,13H2,1-3H3,(H,23,24,27)
InChIKeyJLFLFGSETVWJIE-UHFFFAOYSA-N
XLogP2.04
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940931) is 6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=NC2c2ccc(N(C)C)cc2)C(=O)N1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is JLFLFGSETVWJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-4-13-28-21-23-20(27)18-16-7-5-6-8-17(16)22-19(26(18)24-21)14-9-11-15(12-10-14)25(2)3/h5-12,19H,4,13H2,1-3H3,(H,23,24,27).
What are the key properties of 6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 393.52 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).