10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C17H21BrN4OS — CID 6414510

IUPAC10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCSc1nnc2c(n1)OC(CC)Nc1ccc(Br)cc1-2
InChIInChI=1S/C17H21BrN4OS/c1-3-5-6-9-24-17-20-16-15(21-22-17)12-10-11(18)7-8-13(12)19-14(4-2)23-16/h7-8,10,14,19H,3-6,9H2,1-2H3
InChIKeySYABMPVTGWRJNM-UHFFFAOYSA-N
MW409.35 g/mol
LogP5.12
Rot. Bonds6

About 10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6414510) has the molecular formula C17H21BrN4OS and a molecular weight of 409.35 g/mol. Its IUPAC name is 10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6414510
Molecular FormulaC17H21BrN4OS
Molecular Weight409.35 g/mol
Exact Mass408.06
IUPAC Name10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCSc1nnc2c(n1)OC(CC)Nc1ccc(Br)cc1-2
InChIInChI=1S/C17H21BrN4OS/c1-3-5-6-9-24-17-20-16-15(21-22-17)12-10-11(18)7-8-13(12)19-14(4-2)23-16/h7-8,10,14,19H,3-6,9H2,1-2H3
InChIKeySYABMPVTGWRJNM-UHFFFAOYSA-N
XLogP5.12
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.35
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6414510) is 10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCSc1nnc2c(n1)OC(CC)Nc1ccc(Br)cc1-2.
What is the InChIKey of 10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is SYABMPVTGWRJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4OS/c1-3-5-6-9-24-17-20-16-15(21-22-17)12-10-11(18)7-8-13(12)19-14(4-2)23-16/h7-8,10,14,19H,3-6,9H2,1-2H3.
What are the key properties of 10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 409.35 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-ethyl-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6414510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).