10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C24H20BrN5O4S — CID 45037560

IUPAC10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)OC(c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C24H20BrN5O4S/c1-2-3-12-35-24-27-23-21(28-29-24)16-13-14(25)8-9-17(16)26-22(34-23)20-11-10-19(33-20)15-6-4-5-7-18(15)30(31)32/h4-11,13,22,26H,2-3,12H2,1H3
InChIKeyJJTCKEXSMAQENM-UHFFFAOYSA-N
MW554.43 g/mol
LogP6.86
Rot. Bonds7

About 10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 45037560) has the molecular formula C24H20BrN5O4S and a molecular weight of 554.43 g/mol. Its IUPAC name is 10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID45037560
Molecular FormulaC24H20BrN5O4S
Molecular Weight554.43 g/mol
Exact Mass553.04
IUPAC Name10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)OC(c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C24H20BrN5O4S/c1-2-3-12-35-24-27-23-21(28-29-24)16-13-14(25)8-9-17(16)26-22(34-23)20-11-10-19(33-20)15-6-4-5-7-18(15)30(31)32/h4-11,13,22,26H,2-3,12H2,1H3
InChIKeyJJTCKEXSMAQENM-UHFFFAOYSA-N
XLogP6.86
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.43
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 45037560) is 10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)OC(c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccc(Br)cc1-2.
What is the InChIKey of 10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is JJTCKEXSMAQENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O4S/c1-2-3-12-35-24-27-23-21(28-29-24)16-13-14(25)8-9-17(16)26-22(34-23)20-11-10-19(33-20)15-6-4-5-7-18(15)30(31)32/h4-11,13,22,26H,2-3,12H2,1H3.
What are the key properties of 10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 554.43 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-butylsulfanyl-6-[5-(2-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 45037560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).