[4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate

C20H18N4O3S — CID 2934355

IUPAC[4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C2Nc3ccccc3-c3nnc(SC)nc3O2)cc1
InChIInChI=1S/C20H18N4O3S/c1-3-16(25)26-13-10-8-12(9-11-13)18-21-15-7-5-4-6-14(15)17-19(27-18)22-20(28-2)24-23-17/h4-11,18,21H,3H2,1-2H3
InChIKeyLBRWHDUIWFXODD-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.08
Rot. Bonds4

About [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate

[4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate (PubChem CID 2934355) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate.

Molecular Properties

Compound Name[4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate
PubChem CID2934355
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name[4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C2Nc3ccccc3-c3nnc(SC)nc3O2)cc1
InChIInChI=1S/C20H18N4O3S/c1-3-16(25)26-13-10-8-12(9-11-13)18-21-15-7-5-4-6-14(15)17-19(27-18)22-20(28-2)24-23-17/h4-11,18,21H,3H2,1-2H3
InChIKeyLBRWHDUIWFXODD-UHFFFAOYSA-N
XLogP4.08
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate?
The IUPAC name of [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate (CID 2934355) is [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate.
What is the SMILES notation for [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate?
The canonical SMILES for [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate is CCC(=O)Oc1ccc(C2Nc3ccccc3-c3nnc(SC)nc3O2)cc1.
What is the InChIKey of [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate?
The InChIKey is LBRWHDUIWFXODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-16(25)26-13-10-8-12(9-11-13)18-21-15-7-5-4-6-14(15)17-19(27-18)22-20(28-2)24-23-17/h4-11,18,21H,3H2,1-2H3.
What are the key properties of [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate?
[4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate has a molecular weight of 394.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate is sourced from PubChem (CID 2934355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).