10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H23BrN4O3S — CID 136939333

IUPAC10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(OC)c(OC)c2)C(=O)N1
InChIInChI=1S/C22H23BrN4O3S/c1-4-5-10-31-22-25-21(28)19-15-12-14(23)7-8-16(15)24-20(27(19)26-22)13-6-9-17(29-2)18(11-13)30-3/h6-9,11-12,20H,4-5,10H2,1-3H3,(H,25,26,28)
InChIKeyXBCWNNIFUAQOIG-UHFFFAOYSA-N
MW503.42 g/mol
LogP3.14
Rot. Bonds6

About 10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939333) has the molecular formula C22H23BrN4O3S and a molecular weight of 503.42 g/mol. Its IUPAC name is 10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939333
Molecular FormulaC22H23BrN4O3S
Molecular Weight503.42 g/mol
Exact Mass502.07
IUPAC Name10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(OC)c(OC)c2)C(=O)N1
InChIInChI=1S/C22H23BrN4O3S/c1-4-5-10-31-22-25-21(28)19-15-12-14(23)7-8-16(15)24-20(27(19)26-22)13-6-9-17(29-2)18(11-13)30-3/h6-9,11-12,20H,4-5,10H2,1-3H3,(H,25,26,28)
InChIKeyXBCWNNIFUAQOIG-UHFFFAOYSA-N
XLogP3.14
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939333) is 10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(OC)c(OC)c2)C(=O)N1.
What is the InChIKey of 10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XBCWNNIFUAQOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3S/c1-4-5-10-31-22-25-21(28)19-15-12-14(23)7-8-16(15)24-20(27(19)26-22)13-6-9-17(29-2)18(11-13)30-3/h6-9,11-12,20H,4-5,10H2,1-3H3,(H,25,26,28).
What are the key properties of 10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 503.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).