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Molecule
3-Amino-1,2,4-Triazole-5-Carboxylic Acid
CAS: 3641-13-2 · C3H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3641-13-2
- Molecular Formula
- C3H4N4O2
- Molecular Mass
- 128.09 g/mol
Identifiers
CAS Registry Number
3641-13-2
SMILES
N=c1[nH]nc(C(=O)O)[nH]1
InChI Key
MVRGLMCHDCMPKD-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N4O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H3,4,5,6,7)
Names and Synonyms
- 3-Amino-1,2,4-Triazole-5-Carboxylic Acid Systematic Name
- 1H-1,2,4-Triazole-3-carboxylic acid, 5-amino- Synonym
- s-Triazole-3-carboxylic acid, 5-amino- Synonym
- 5-Amino-1H-1,2,4-triazole-3-carboxylic acid Synonym
- 3-Amino-1,2,4-triazole-5-carboxylic acid Synonym
- 3-Amino-5-carboxy-1,2,4-triazole Synonym
- 5-Carboxy-2-amino-1,3,4-triazole Synonym
- 2-Amino-5-carboxy-1,3,4-triazole Synonym
- NSC 164710 Synonym
- NSC 513580 Synonym
- 3-Amino-1H-1,2,4-trizole-5-carboxylic acid Synonym
- 5-Amino-2H-1,2,4-triazole-3-carboxylic acid Synonym
- 5-Amino-[1,3,4]triazole-2-carboxylic acid Synonym
- 3-Amino-1H-1,2,4-triazole-5-carboxylic acid Synonym
- 5-Carboxy-3-amino-1,2,4-triazole Synonym
- 5-Amino-1,2,4-triazole-3-carboxylic acid Synonym
- 5-Amino-3-carboxyl-1,2,4-triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.09 g/mol | CAS Common Chemistry |
| 128.09099999999998 g/mol | RDKit | |
| 128.091 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NN=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N4O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H3,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=MVRGLMCHDCMPKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | 3-Amino-1,2,4-triazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.62 Ų | RDKit |
| LogP | -1.08453 | RDKit |
| -1.0845 | RDKit | |
| Molar Refractivity | 25.752399999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.033425368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 128.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N4O2.
