(E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid

C11H14N4O3 — CID 54868265

IUPAC(E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1nnc2n1CCC2
InChIInChI=1S/C11H14N4O3/c1-7(12-9(16)4-5-10(17)18)11-14-13-8-3-2-6-15(8)11/h4-5,7H,2-3,6H2,1H3,(H,12,16)(H,17,18)/b5-4+
InChIKeyFHLPJWNNOZRAGI-SNAWJCMRSA-N
MW250.26 g/mol
LogP0.04
Rot. Bonds4

About (E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 54868265) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is (E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID54868265
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name(E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1nnc2n1CCC2
InChIInChI=1S/C11H14N4O3/c1-7(12-9(16)4-5-10(17)18)11-14-13-8-3-2-6-15(8)11/h4-5,7H,2-3,6H2,1H3,(H,12,16)(H,17,18)/b5-4+
InChIKeyFHLPJWNNOZRAGI-SNAWJCMRSA-N
XLogP0.04
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
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 (E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (CID 54868265) is (E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is CC(NC(=O)/C=C/C(=O)O)c1nnc2n1CCC2.
What is the InChIKey of (E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is FHLPJWNNOZRAGI-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7(12-9(16)4-5-10(17)18)11-14-13-8-3-2-6-15(8)11/h4-5,7H,2-3,6H2,1H3,(H,12,16)(H,17,18)/b5-4+.
What are the key properties of (E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 250.26 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54868265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).