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

C16H14N4O2S — CID 2848726

IUPAC6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(c1ccc(C)o1)Nc1ccccc1-2
InChIInChI=1S/C16H14N4O2S/c1-9-7-8-12(21-9)14-17-11-6-4-3-5-10(11)13-15(22-14)18-16(23-2)20-19-13/h3-8,14,17H,1-2H3
InChIKeyZEHCBDOQATZLNB-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.67
Rot. Bonds2

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

6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2848726) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2848726
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(c1ccc(C)o1)Nc1ccccc1-2
InChIInChI=1S/C16H14N4O2S/c1-9-7-8-12(21-9)14-17-11-6-4-3-5-10(11)13-15(22-14)18-16(23-2)20-19-13/h3-8,14,17H,1-2H3
InChIKeyZEHCBDOQATZLNB-UHFFFAOYSA-N
XLogP3.67
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2848726) is 6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)OC(c1ccc(C)o1)Nc1ccccc1-2.
What is the InChIKey of 6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ZEHCBDOQATZLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-9-7-8-12(21-9)14-17-11-6-4-3-5-10(11)13-15(22-14)18-16(23-2)20-19-13/h3-8,14,17H,1-2H3.
What are the key properties of 6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 326.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2848726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).