3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C18H16N4OS — CID 2856133

IUPAC3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C18H16N4OS/c1-2-24-18-20-17-15(21-22-18)13-10-6-7-11-14(13)19-16(23-17)12-8-4-3-5-9-12/h3-11,16,19H,2H2,1H3
InChIKeyNRUPHKCFNJQUJV-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.15
Rot. Bonds3

About 3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2856133) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2856133
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C18H16N4OS/c1-2-24-18-20-17-15(21-22-18)13-10-6-7-11-14(13)19-16(23-17)12-8-4-3-5-9-12/h3-11,16,19H,2H2,1H3
InChIKeyNRUPHKCFNJQUJV-UHFFFAOYSA-N
XLogP4.15
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2856133) is 3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)OC(c1ccccc1)Nc1ccccc1-2.
What is the InChIKey of 3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is NRUPHKCFNJQUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-2-24-18-20-17-15(21-22-18)13-10-6-7-11-14(13)19-16(23-17)12-8-4-3-5-9-12/h3-11,16,19H,2H2,1H3.
What are the key properties of 3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 336.42 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2856133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).