ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate

C15H15N3O3 — CID 158238589

IUPACethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CC(=O)Cc1ccc(C)cc1-2
InChIInChI=1S/C15H15N3O3/c1-3-21-15(20)14-13-8-11(19)7-10-5-4-9(2)6-12(10)18(13)17-16-14/h4-6H,3,7-8H2,1-2H3
InChIKeyNPXPCYKVQABPCY-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.42
Rot. Bonds2

About ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate

ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate (PubChem CID 158238589) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate
PubChem CID158238589
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Nameethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CC(=O)Cc1ccc(C)cc1-2
InChIInChI=1S/C15H15N3O3/c1-3-21-15(20)14-13-8-11(19)7-10-5-4-9(2)6-12(10)18(13)17-16-14/h4-6H,3,7-8H2,1-2H3
InChIKeyNPXPCYKVQABPCY-UHFFFAOYSA-N
XLogP1.42
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate
CID 153126571
ethyl 8-chloro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
CID 70097731
ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate
CID 70097120
ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate
CID 118513296
1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82200726
ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
CID 70098988
9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate
CID 118178263
ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
CID 118178138
ethyl 5-[(2-cyanophenyl)methyl]-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 126497643
ethyl 1-(2-fluoro-4-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63951418
diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate
CID 1493586
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740

Frequently Asked Questions

What is the IUPAC name of ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate?
The IUPAC name of ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate (CID 158238589) is ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate?
The canonical SMILES for ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate is CCOC(=O)c1nnn2c1CC(=O)Cc1ccc(C)cc1-2.
What is the InChIKey of ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate?
The InChIKey is NPXPCYKVQABPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-3-21-15(20)14-13-8-11(19)7-10-5-4-9(2)6-12(10)18(13)17-16-14/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate?
ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate is sourced from PubChem (CID 158238589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).