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

C19H19BrN4O2S — CID 2895854

IUPAC10-bromo-3-butylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)OC(c1ccc(C)o1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C19H19BrN4O2S/c1-3-4-9-27-19-22-18-16(23-24-19)13-10-12(20)6-7-14(13)21-17(26-18)15-8-5-11(2)25-15/h5-8,10,17,21H,3-4,9H2,1-2H3
InChIKeyIQISEAFTXUDHOR-UHFFFAOYSA-N
MW447.36 g/mol
LogP5.60
Rot. Bonds5

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

10-bromo-3-butylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2895854) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is 10-bromo-3-butylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name10-bromo-3-butylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2895854
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC Name10-bromo-3-butylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)OC(c1ccc(C)o1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C19H19BrN4O2S/c1-3-4-9-27-19-22-18-16(23-24-19)13-10-12(20)6-7-14(13)21-17(26-18)15-8-5-11(2)25-15/h5-8,10,17,21H,3-4,9H2,1-2H3
InChIKeyIQISEAFTXUDHOR-UHFFFAOYSA-N
XLogP5.60
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-butylsulfanyl-6-(5-methylfuran-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-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2895854) is 10-bromo-3-butylsulfanyl-6-(5-methylfuran-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-methylfuran-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-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)OC(c1ccc(C)o1)Nc1ccc(Br)cc1-2.
What is the InChIKey of 10-bromo-3-butylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is IQISEAFTXUDHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c1-3-4-9-27-19-22-18-16(23-24-19)13-10-12(20)6-7-14(13)21-17(26-18)15-8-5-11(2)25-15/h5-8,10,17,21H,3-4,9H2,1-2H3.
What are the key properties of 10-bromo-3-butylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
10-bromo-3-butylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 447.36 g/mol, XLogP of 5.60, 5 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-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2895854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).