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3-Amino-1,2,4-Triazole

CAS: 61-82-5 | C2H4N4

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 61-82-5
Molecular Formula: C2H4N4
Molecular Weight: 84.082 g/mol

Names and Synonyms:

3-Amino-1,2,4-Triazole
3-AT
A 0432
1,2,4-Triazol-5-amine
4H-3-Amino-1,2,4-triazole
(4H-1,2,4-Triazol-3-yl)amine
TMG
1H-1,2,4-Triazolamine
3-Amino-2H-1,2,4-triazole
Maxata
Amitrol T
Herbizole
Azolan
Amerol
NSC 7243
NSC 34809
1H-1,2,4-Triazol-3-ylamine
ATA (amine)
2,3,5,6-Tetraazabicyclo[2.1.1]hex-1-ene
5-Amino-1H-1,2,4-triazole
Azaplant
5-Amino-1,2,4-triazole
Herbidal total
2-Amino-1,3,4-triazole
Cytrol
Aminotriazole (plant regulator)
Weedazol
Cytrole
ATA
AT
Amizol
Amitrole
Amitrol 90
Amitrol
3-Amino-1,2,4-triazole
3-Amino-1H-1,2,4-triazole
3-Amino-s-triazole
3-Aminotriazole
ENT 25445
3,A-T
1H-1,2,4-Triazole, 3-amino-
1H-1,2,4-Triazol-3-amine
s-Triazole, 3-amino-
1H-1,2,4-Triazol-5-amine

Identifiers:

SMILES:
N=c1nc[nH][nH]1
InChI:
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 84.08 g/mol Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/3-Amino-1,2,4-triazole None Legacy Database
cas-canonical-smile N=1N=C(N)NC1 None Legacy Database
cas-density 1.138 x 10-3 g/cm3 @ Temp: 20 °C None Legacy Database
cas-inchi InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) None Legacy Database
cas-inchi-key InChIKey=KLSJWNVTNUYHDU-UHFFFAOYSA-N None Legacy Database
cas-melting-point 159 °C None Legacy Database
cas-name 1H-1,2,4-Triazol-5-amine None Legacy Database
wikipedia-name 3-Amino-1,2,4-triazole None Legacy Database
LogP -0.7827300000000001 RDKit

Molecular

Property Value Source
Molecular Weight 84.082 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 84.04359612799999 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 6 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 3 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 1 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 68.32 Ų RDKit

Molar

Property Value Source
Molar Refractivity 18.793100000000003 RDKit

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