ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate

C19H22N4O3 — CID 2410150

IUPACethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H22N4O3/c1-2-26-18(25)12-11-17(24)20-15-9-7-14(8-10-15)19-22-21-16-6-4-3-5-13-23(16)19/h7-12H,2-6,13H2,1H3,(H,20,24)/b12-11+
InChIKeyRCTMSWCFRJPVEV-VAWYXSNFSA-N
MW354.41 g/mol
LogP2.73
Rot. Bonds5

About ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate

ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate (PubChem CID 2410150) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate
PubChem CID2410150
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Nameethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H22N4O3/c1-2-26-18(25)12-11-17(24)20-15-9-7-14(8-10-15)19-22-21-16-6-4-3-5-13-23(16)19/h7-12H,2-6,13H2,1H3,(H,20,24)/b12-11+
InChIKeyRCTMSWCFRJPVEV-VAWYXSNFSA-N
XLogP2.73
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate (CID 2410150) is ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate is CCOC(=O)/C=C/C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate?
The InChIKey is RCTMSWCFRJPVEV-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-2-26-18(25)12-11-17(24)20-15-9-7-14(8-10-15)19-22-21-16-6-4-3-5-13-23(16)19/h7-12H,2-6,13H2,1H3,(H,20,24)/b12-11+.
What are the key properties of ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate?
ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate has a molecular weight of 354.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate is sourced from PubChem (CID 2410150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).