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

C25H31N5OS — CID 136940711

IUPAC6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(N(C)C)cc2)C(=O)N1
InChIInChI=1S/C25H31N5OS/c1-4-5-6-7-10-17-32-25-27-24(31)22-20-11-8-9-12-21(20)26-23(30(22)28-25)18-13-15-19(16-14-18)29(2)3/h8-9,11-16,23H,4-7,10,17H2,1-3H3,(H,27,28,31)
InChIKeyJUSAWCXKWZITGW-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.60
Rot. Bonds8

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

6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940711) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940711
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(N(C)C)cc2)C(=O)N1
InChIInChI=1S/C25H31N5OS/c1-4-5-6-7-10-17-32-25-27-24(31)22-20-11-8-9-12-21(20)26-23(30(22)28-25)18-13-15-19(16-14-18)29(2)3/h8-9,11-16,23H,4-7,10,17H2,1-3H3,(H,27,28,31)
InChIKeyJUSAWCXKWZITGW-UHFFFAOYSA-N
XLogP3.60
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940711) is 6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(N(C)C)cc2)C(=O)N1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is JUSAWCXKWZITGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-4-5-6-7-10-17-32-25-27-24(31)22-20-11-8-9-12-21(20)26-23(30(22)28-25)18-13-15-19(16-14-18)29(2)3/h8-9,11-16,23H,4-7,10,17H2,1-3H3,(H,27,28,31).
What are the key properties of 6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 449.62 g/mol, XLogP of 3.60, 8 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-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).