2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid

C9H12N4O3 — CID 115457363

IUPAC2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESC/C=C/C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C9H12N4O3/c1-2-3-8(14)10-4-7-5-13(12-11-7)6-9(15)16/h2-3,5H,4,6H2,1H3,(H,10,14)(H,15,16)/b3-2+
InChIKeyWVFGZVFFEAWHID-NSCUHMNNSA-N
MW224.22 g/mol
LogP-0.44
Rot. Bonds5

About 2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457363) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457363
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESC/C=C/C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C9H12N4O3/c1-2-3-8(14)10-4-7-5-13(12-11-7)6-9(15)16/h2-3,5H,4,6H2,1H3,(H,10,14)(H,15,16)/b3-2+
InChIKeyWVFGZVFFEAWHID-NSCUHMNNSA-N
XLogP-0.44
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.44
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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Related Compounds

2-(4-((((tert-butoxy)carbonyl)amino)methyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 115299802
(E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid
CID 70922911
4-[[1-(2-Fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid
CID 70922914
2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetic acid
CID 71756267
2-[4-[(4,4,4-Trifluorobutylamino)methyl]triazol-1-yl]acetic acid
CID 126681972
2-(6,9,12-Trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid
CID 162409354
2-[4-(3,3,3-Trifluoropropylcarbamoyl)triazol-1-yl]acetic acid
CID 66288364
2-[4-[[(2,2-Difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid
CID 103513441
2-[4-[(4,4,4-Trifluorobutan-2-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 105945166
2-[4-[(2,2,3,3-Tetrafluoropropanoylamino)methyl]triazol-1-yl]acetic acid
CID 108053179
2-[4-[(2,2,3,3,3-Pentafluoropropanoylamino)methyl]triazol-1-yl]acetic acid
CID 108093486
2-[4-[(3,3,3-Trifluoropropanoylamino)methyl]triazol-1-yl]acetic acid
CID 113313801

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid (CID 115457363) is 2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid is C/C=C/C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is WVFGZVFFEAWHID-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-2-3-8(14)10-4-7-5-13(12-11-7)6-9(15)16/h2-3,5H,4,6H2,1H3,(H,10,14)(H,15,16)/b3-2+.
What are the key properties of 2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 224.22 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(E)-but-2-enoyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).