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

C23H26N4O3S — CID 136939940

IUPAC6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(O)c(O)c2)C(=O)N1
InChIInChI=1S/C23H26N4O3S/c1-2-3-4-5-8-13-31-23-25-22(30)20-16-9-6-7-10-17(16)24-21(27(20)26-23)15-11-12-18(28)19(29)14-15/h6-7,9-12,14,21,28-29H,2-5,8,13H2,1H3,(H,25,26,30)
InChIKeyBHDKIXSCTCCSIS-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.94
Rot. Bonds7

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

6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939940) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939940
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(O)c(O)c2)C(=O)N1
InChIInChI=1S/C23H26N4O3S/c1-2-3-4-5-8-13-31-23-25-22(30)20-16-9-6-7-10-17(16)24-21(27(20)26-23)15-11-12-18(28)19(29)14-15/h6-7,9-12,14,21,28-29H,2-5,8,13H2,1H3,(H,25,26,30)
InChIKeyBHDKIXSCTCCSIS-UHFFFAOYSA-N
XLogP2.94
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939940) is 6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(O)c(O)c2)C(=O)N1.
What is the InChIKey of 6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is BHDKIXSCTCCSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-2-3-4-5-8-13-31-23-25-22(30)20-16-9-6-7-10-17(16)24-21(27(20)26-23)15-11-12-18(28)19(29)14-15/h6-7,9-12,14,21,28-29H,2-5,8,13H2,1H3,(H,25,26,30).
What are the key properties of 6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 438.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydroxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).