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1H-1,2,4-Triazole-1-acetic acid, 3-(aminomethyl)- structure
1H-1,2,4-Triazole-1-acetic acid, 3-(aminomethyl)- structure

1H-1,2,4-Triazole-1-acetic acid, 3-(aminomethyl)-

CAS No.: 2121-12-2
Molecular Weight:266.275
Modify Date.: 2022-02-11 22:45
1. Names and Identifiers
1.1 Name
1H-1,2,4-Triazole-1-acetic acid, 3-(aminomethyl)-
1.2 Synonyms

2-(3-(Aminomethyl)-1h-1,2,4-triazol-1-yl)acetic acid

1.3 CAS No.
2121-12-2
1.4 CID
159646
1.5 Molecular Formula
C24H21NO5 (isomer)
1.6 Inchi
InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1
1.7 InChkey
DFQOXFIPAAMFAU-UHFFFAOYSA-O
1.8 Canonical Smiles
C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4
1.9 Isomers Smiles
C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4
2. Properties
3.1 Melting point
270-272℃ (dec.)
3.1 Refractive index
1.5300 (estimate)
3.1 PSA
42.57000
3.1 logP
2.27090
3. Safety and Handling
4.1 Safety Statements
Poison by ingestion and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 266.275g/mol
  • Molecular Formula: C24H21NO5
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3
  • Exact Mass: 266.08171824
  • Monoisotopic Mass: 266.08171824
  • Complexity: 403
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 42.6
  • Heavy Atom Count: 20
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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