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

C18H14BrN5O3S — CID 2924262

IUPAC10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1-2
InChIInChI=1S/C18H14BrN5O3S/c1-2-28-18-21-17-15(22-23-18)12-9-10(19)7-8-13(12)20-16(27-17)11-5-3-4-6-14(11)24(25)26/h3-9,16,20H,2H2,1H3
InChIKeyOOTSPTDYHSQICF-UHFFFAOYSA-N
MW460.31 g/mol
LogP4.82
Rot. Bonds4

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

10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2924262) has the molecular formula C18H14BrN5O3S and a molecular weight of 460.31 g/mol. Its IUPAC name is 10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2924262
Molecular FormulaC18H14BrN5O3S
Molecular Weight460.31 g/mol
Exact Mass459.00
IUPAC Name10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1-2
InChIInChI=1S/C18H14BrN5O3S/c1-2-28-18-21-17-15(22-23-18)12-9-10(19)7-8-13(12)20-16(27-17)11-5-3-4-6-14(11)24(25)26/h3-9,16,20H,2H2,1H3
InChIKeyOOTSPTDYHSQICF-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

(6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406100
2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid
CID 2896236
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
10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2934614
(6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 98159333
6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 123514615
(6S)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408197
10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414343
(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
(6R)-10-bromo-3-butylsulfanyl-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41140706
10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414429

Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2924262) is 10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)OC(c1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1-2.
What is the InChIKey of 10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is OOTSPTDYHSQICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O3S/c1-2-28-18-21-17-15(22-23-18)12-9-10(19)7-8-13(12)20-16(27-17)11-5-3-4-6-14(11)24(25)26/h3-9,16,20H,2H2,1H3.
What are the key properties of 10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-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 10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2924262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).