(E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid

C9H13FN4O2 — CID 70922911

IUPAC(E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCc1cn(CCF)nn1
InChIInChI=1S/C9H13FN4O2/c10-3-5-14-7-8(12-13-14)6-11-4-1-2-9(15)16/h1-2,7,11H,3-6H2,(H,15,16)/b2-1+
InChIKeyDXALHFWSVOZYGU-OWOJBTEDSA-N
MW228.23 g/mol
LogP-0.02
Rot. Bonds7

About (E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid

(E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid (PubChem CID 70922911) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is (E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid
PubChem CID70922911
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name(E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCc1cn(CCF)nn1
InChIInChI=1S/C9H13FN4O2/c10-3-5-14-7-8(12-13-14)6-11-4-1-2-9(15)16/h1-2,7,11H,3-6H2,(H,15,16)/b2-1+
InChIKeyDXALHFWSVOZYGU-OWOJBTEDSA-N
XLogP-0.02
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid (CID 70922911) is (E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid is O=C(O)/C=C/CNCc1cn(CCF)nn1.
What is the InChIKey of (E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid?
The InChIKey is DXALHFWSVOZYGU-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H13FN4O2/c10-3-5-14-7-8(12-13-14)6-11-4-1-2-9(15)16/h1-2,7,11H,3-6H2,(H,15,16)/b2-1+.
What are the key properties of (E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid?
(E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid has a molecular weight of 228.23 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid is sourced from PubChem (CID 70922911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).