2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid

C24H25BrN4O4S — CID 136940085

IUPAC2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
SMILESCCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(OCC(=O)O)cc2)C(=O)N1
InChIInChI=1S/C24H25BrN4O4S/c1-2-3-4-5-12-34-24-27-23(32)21-18-13-16(25)8-11-19(18)26-22(29(21)28-24)15-6-9-17(10-7-15)33-14-20(30)31/h6-11,13,22H,2-5,12,14H2,1H3,(H,30,31)(H,27,28,32)
InChIKeyPCKYPVGEFDQYBF-UHFFFAOYSA-N
MW545.46 g/mol
LogP3.37
Rot. Bonds9

About 2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid

2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid (PubChem CID 136940085) has the molecular formula C24H25BrN4O4S and a molecular weight of 545.46 g/mol. Its IUPAC name is 2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
PubChem CID136940085
Molecular FormulaC24H25BrN4O4S
Molecular Weight545.46 g/mol
Exact Mass544.08
IUPAC Name2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
SMILESCCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(OCC(=O)O)cc2)C(=O)N1
InChIInChI=1S/C24H25BrN4O4S/c1-2-3-4-5-12-34-24-27-23(32)21-18-13-16(25)8-11-19(18)26-22(29(21)28-24)15-6-9-17(10-7-15)33-14-20(30)31/h6-11,13,22H,2-5,12,14H2,1H3,(H,30,31)(H,27,28,32)
InChIKeyPCKYPVGEFDQYBF-UHFFFAOYSA-N
XLogP3.37
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
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 2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid (CID 136940085) is 2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid is CCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(OCC(=O)O)cc2)C(=O)N1.
What is the InChIKey of 2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
The InChIKey is PCKYPVGEFDQYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O4S/c1-2-3-4-5-12-34-24-27-23(32)21-18-13-16(25)8-11-19(18)26-22(29(21)28-24)15-6-9-17(10-7-15)33-14-20(30)31/h6-11,13,22H,2-5,12,14H2,1H3,(H,30,31)(H,27,28,32).
What are the key properties of 2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid has a molecular weight of 545.46 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-bromo-3-hexylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid is sourced from PubChem (CID 136940085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).