ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate

C15H14F3N3O3 — CID 118513296

IUPACethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CCCc1cc(OC(F)(F)F)ccc1-2
InChIInChI=1S/C15H14F3N3O3/c1-2-23-14(22)13-12-5-3-4-9-8-10(24-15(16,17)18)6-7-11(9)21(12)20-19-13/h6-8H,2-5H2,1H3
InChIKeyMAOUCJLDFPHJAP-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.83
Rot. Bonds3

About ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate

ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate (PubChem CID 118513296) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate
PubChem CID118513296
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Nameethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CCCc1cc(OC(F)(F)F)ccc1-2
InChIInChI=1S/C15H14F3N3O3/c1-2-23-14(22)13-12-5-3-4-9-8-10(24-15(16,17)18)6-7-11(9)21(12)20-19-13/h6-8H,2-5H2,1H3
InChIKeyMAOUCJLDFPHJAP-UHFFFAOYSA-N
XLogP2.83
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-Cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-8-(trifluoro methoxy)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a]azepine-3-carboxamide
CID 92131116
4-fluorobenzyl 1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585437
2-fluorobenzyl 1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585440
3-(trifluoromethyl)benzyl 1-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585887
Ethyl 1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 101503183
Ethyl 5-(4-fluorophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylate
CID 101503184
2-methylbenzyl 1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585439
3-methoxybenzyl 1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585538
3-fluorobenzyl 1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585436
3-methoxybenzyl 1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585712
Ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 12009101
1-(4-Difluoromethoxy-phenyl)-5-isopropyl-1H-[1,2,3]triazole-4-carboxylicacid
CID 43328692

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate?
The IUPAC name of ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate (CID 118513296) is ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate?
The canonical SMILES for ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate is CCOC(=O)c1nnn2c1CCCc1cc(OC(F)(F)F)ccc1-2.
What is the InChIKey of ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate?
The InChIKey is MAOUCJLDFPHJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-2-23-14(22)13-12-5-3-4-9-8-10(24-15(16,17)18)6-7-11(9)21(12)20-19-13/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate?
ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate has a molecular weight of 341.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate is sourced from PubChem (CID 118513296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).