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

C25H29BrN4O2S — CID 6414429

IUPAC10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCOc1ccccc1C1Nc2ccc(Br)cc2-c2nnc(SCCCC)nc2O1
InChIInChI=1S/C25H29BrN4O2S/c1-3-5-9-14-31-21-11-8-7-10-18(21)23-27-20-13-12-17(26)16-19(20)22-24(32-23)28-25(30-29-22)33-15-6-4-2/h7-8,10-13,16,23,27H,3-6,9,14-15H2,1-2H3
InChIKeyRMHZWICNMNLGHA-UHFFFAOYSA-N
MW529.50 g/mol
LogP7.27
Rot. Bonds10

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

10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6414429) has the molecular formula C25H29BrN4O2S and a molecular weight of 529.50 g/mol. Its IUPAC name is 10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6414429
Molecular FormulaC25H29BrN4O2S
Molecular Weight529.50 g/mol
Exact Mass528.12
IUPAC Name10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCOc1ccccc1C1Nc2ccc(Br)cc2-c2nnc(SCCCC)nc2O1
InChIInChI=1S/C25H29BrN4O2S/c1-3-5-9-14-31-21-11-8-7-10-18(21)23-27-20-13-12-17(26)16-19(20)22-24(32-23)28-25(30-29-22)33-15-6-4-2/h7-8,10-13,16,23,27H,3-6,9,14-15H2,1-2H3
InChIKeyRMHZWICNMNLGHA-UHFFFAOYSA-N
XLogP7.27
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410154
(6R)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406059
(6S)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406058
(6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366262
(6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406100
10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 22331352
(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
(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408392
(6S)-10-bromo-3-butylsulfanyl-6-(6-methyl-2-pyridinyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6571629
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
(6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405964
10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037605

Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6414429) is 10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCOc1ccccc1C1Nc2ccc(Br)cc2-c2nnc(SCCCC)nc2O1.
What is the InChIKey of 10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is RMHZWICNMNLGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O2S/c1-3-5-9-14-31-21-11-8-7-10-18(21)23-27-20-13-12-17(26)16-19(20)22-24(32-23)28-25(30-29-22)33-15-6-4-2/h7-8,10-13,16,23,27H,3-6,9,14-15H2,1-2H3.
What are the key properties of 10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 529.50 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6414429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).