3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C14H16N4OS — CID 2856289

IUPAC3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2
InChIInChI=1S/C14H16N4OS/c1-4-20-13-15-12-11(17-18-13)9-7-5-6-8-10(9)16-14(2,3)19-12/h5-8,16H,4H2,1-3H3
InChIKeyYFASFXFRZPGABL-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.19
Rot. Bonds2

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

3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2856289) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2856289
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2
InChIInChI=1S/C14H16N4OS/c1-4-20-13-15-12-11(17-18-13)9-7-5-6-8-10(9)16-14(2,3)19-12/h5-8,16H,4H2,1-3H3
InChIKeyYFASFXFRZPGABL-UHFFFAOYSA-N
XLogP3.19
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2856289) is 3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2.
What is the InChIKey of 3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is YFASFXFRZPGABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-4-20-13-15-12-11(17-18-13)9-7-5-6-8-10(9)16-14(2,3)19-12/h5-8,16H,4H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 288.38 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2856289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).