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

C19H17N5O4S — CID 2895827

IUPAC6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1ccc([N+](=O)[O-])cc1C1Nc2ccccc2-c2nnc(SC)nc2O1
InChIInChI=1S/C19H17N5O4S/c1-3-27-15-9-8-11(24(25)26)10-13(15)17-20-14-7-5-4-6-12(14)16-18(28-17)21-19(29-2)23-22-16/h4-10,17,20H,3H2,1-2H3
InChIKeyCGCDTQVBXDFSPQ-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.07
Rot. Bonds5

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

6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2895827) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2895827
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1ccc([N+](=O)[O-])cc1C1Nc2ccccc2-c2nnc(SC)nc2O1
InChIInChI=1S/C19H17N5O4S/c1-3-27-15-9-8-11(24(25)26)10-13(15)17-20-14-7-5-4-6-12(14)16-18(28-17)21-19(29-2)23-22-16/h4-10,17,20H,3H2,1-2H3
InChIKeyCGCDTQVBXDFSPQ-UHFFFAOYSA-N
XLogP4.07
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2895827) is 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCOc1ccc([N+](=O)[O-])cc1C1Nc2ccccc2-c2nnc(SC)nc2O1.
What is the InChIKey of 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is CGCDTQVBXDFSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-3-27-15-9-8-11(24(25)26)10-13(15)17-20-14-7-5-4-6-12(14)16-18(28-17)21-19(29-2)23-22-16/h4-10,17,20H,3H2,1-2H3.
What are the key properties of 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 411.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2895827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).