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

C13H19N3O3 — CID 77102391

IUPAC2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid
SMILESCCC(=CCn1nc2n(c1=O)CCCCC2)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-2-10(12(17)18)7-9-16-13(19)15-8-5-3-4-6-11(15)14-16/h7H,2-6,8-9H2,1H3,(H,17,18)
InChIKeyGTDRJJJXOJWTML-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.19
Rot. Bonds4

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

2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid (PubChem CID 77102391) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid
PubChem CID77102391
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid
SMILESCCC(=CCn1nc2n(c1=O)CCCCC2)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-2-10(12(17)18)7-9-16-13(19)15-8-5-3-4-6-11(15)14-16/h7H,2-6,8-9H2,1H3,(H,17,18)
InChIKeyGTDRJJJXOJWTML-UHFFFAOYSA-N
XLogP1.19
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid (CID 77102391) is 2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid is CCC(=CCn1nc2n(c1=O)CCCCC2)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid?
The InChIKey is GTDRJJJXOJWTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-10(12(17)18)7-9-16-13(19)15-8-5-3-4-6-11(15)14-16/h7H,2-6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid?
2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)but-2-enoic acid is sourced from PubChem (CID 77102391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).