6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C18H14BrN5O3S — CID 123514615

IUPAC6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1ccc(Br)cc1)Nc1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C18H14BrN5O3S/c1-2-28-18-21-17-15(22-23-18)13-8-7-12(24(25)26)9-14(13)20-16(27-17)10-3-5-11(19)6-4-10/h3-9,16,20H,2H2,1H3
InChIKeyJRLWZWLTGFTQLA-UHFFFAOYSA-N
MW460.31 g/mol
LogP4.82
Rot. Bonds4

About 6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 123514615) has the molecular formula C18H14BrN5O3S and a molecular weight of 460.31 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID123514615
Molecular FormulaC18H14BrN5O3S
Molecular Weight460.31 g/mol
Exact Mass459.00
IUPAC Name6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1ccc(Br)cc1)Nc1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C18H14BrN5O3S/c1-2-28-18-21-17-15(22-23-18)13-8-7-12(24(25)26)9-14(13)20-16(27-17)10-3-5-11(19)6-4-10/h3-9,16,20H,2H2,1H3
InChIKeyJRLWZWLTGFTQLA-UHFFFAOYSA-N
XLogP4.82
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403857
(6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402896
6-(4-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2859196
10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2934614
10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2924262
(6R)-3-benzylsulfanyl-6-(4-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408057
N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride
CID 162228492
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403848
(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366065
(6S)-3-methylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402822
(6S)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408197

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 123514615) is 6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)OC(c1ccc(Br)cc1)Nc1cc([N+](=O)[O-])ccc1-2.
What is the InChIKey of 6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is JRLWZWLTGFTQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O3S/c1-2-28-18-21-17-15(22-23-18)13-8-7-12(24(25)26)9-14(13)20-16(27-17)10-3-5-11(19)6-4-10/h3-9,16,20H,2H2,1H3.
What are the key properties of 6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 460.31 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 123514615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).