10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C17H15BrN4OS2 — CID 2895510

IUPAC10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1cccs1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C17H15BrN4OS2/c1-2-7-25-17-20-16-14(21-22-17)11-9-10(18)5-6-12(11)19-15(23-16)13-4-3-8-24-13/h3-6,8-9,15,19H,2,7H2,1H3
InChIKeyOFZIFCRINFZUBS-UHFFFAOYSA-N
MW435.37 g/mol
LogP5.37
Rot. Bonds4

About 10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2895510) has the molecular formula C17H15BrN4OS2 and a molecular weight of 435.37 g/mol. Its IUPAC name is 10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2895510
Molecular FormulaC17H15BrN4OS2
Molecular Weight435.37 g/mol
Exact Mass433.99
IUPAC Name10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1cccs1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C17H15BrN4OS2/c1-2-7-25-17-20-16-14(21-22-17)11-9-10(18)5-6-12(11)19-15(23-16)13-4-3-8-24-13/h3-6,8-9,15,19H,2,7H2,1H3
InChIKeyOFZIFCRINFZUBS-UHFFFAOYSA-N
XLogP5.37
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2895510) is 10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)OC(c1cccs1)Nc1ccc(Br)cc1-2.
What is the InChIKey of 10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is OFZIFCRINFZUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS2/c1-2-7-25-17-20-16-14(21-22-17)11-9-10(18)5-6-12(11)19-15(23-16)13-4-3-8-24-13/h3-6,8-9,15,19H,2,7H2,1H3.
What are the key properties of 10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 435.37 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-propylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2895510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).