10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C13H9BrN4OS — CID 3246774

IUPAC10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2
InChIInChI=1S/C13H9BrN4OS/c1-2-5-20-13-16-12-11(17-18-13)9-6-8(14)3-4-10(9)15-7-19-12/h2-4,6-7H,1,5H2
InChIKeyLHMYFFQVDQVVDO-UHFFFAOYSA-N
MW349.21 g/mol
LogP3.63
Rot. Bonds3

About 10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 3246774) has the molecular formula C13H9BrN4OS and a molecular weight of 349.21 g/mol. Its IUPAC name is 10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID3246774
Molecular FormulaC13H9BrN4OS
Molecular Weight349.21 g/mol
Exact Mass347.97
IUPAC Name10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2
InChIInChI=1S/C13H9BrN4OS/c1-2-5-20-13-16-12-11(17-18-13)9-6-8(14)3-4-10(9)15-7-19-12/h2-4,6-7H,1,5H2
InChIKeyLHMYFFQVDQVVDO-UHFFFAOYSA-N
XLogP3.63
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_67_A(1)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 3246774) is 10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2.
What is the InChIKey of 10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is LHMYFFQVDQVVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4OS/c1-2-5-20-13-16-12-11(17-18-13)9-6-8(14)3-4-10(9)15-7-19-12/h2-4,6-7H,1,5H2.
What are the key properties of 10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 349.21 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 3246774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).