10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H18BrN5O4S — CID 136939323

IUPAC10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C20H18BrN5O4S/c1-2-3-10-31-20-23-19(27)18-14-11-12(21)4-7-15(14)22-16(25(18)24-20)8-5-13-6-9-17(30-13)26(28)29/h4-9,11,16H,2-3,10H2,1H3,(H,23,24,27)/b8-5+
InChIKeyGYBCDWGOANUAPZ-VMPITWQZSA-N
MW504.37 g/mol
LogP2.97
Rot. Bonds6

About 10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939323) has the molecular formula C20H18BrN5O4S and a molecular weight of 504.37 g/mol. Its IUPAC name is 10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939323
Molecular FormulaC20H18BrN5O4S
Molecular Weight504.37 g/mol
Exact Mass503.03
IUPAC Name10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C20H18BrN5O4S/c1-2-3-10-31-20-23-19(27)18-14-11-12(21)4-7-15(14)22-16(25(18)24-20)8-5-13-6-9-17(30-13)26(28)29/h4-9,11,16H,2-3,10H2,1H3,(H,23,24,27)/b8-5+
InChIKeyGYBCDWGOANUAPZ-VMPITWQZSA-N
XLogP2.97
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939323) is 10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3cc(Br)ccc3=NC2/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1.
What is the InChIKey of 10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GYBCDWGOANUAPZ-VMPITWQZSA-N. The full InChI is InChI=1S/C20H18BrN5O4S/c1-2-3-10-31-20-23-19(27)18-14-11-12(21)4-7-15(14)22-16(25(18)24-20)8-5-13-6-9-17(30-13)26(28)29/h4-9,11,16H,2-3,10H2,1H3,(H,23,24,27)/b8-5+.
What are the key properties of 10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 504.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).