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Molecule
1H-1,2,4-Triazole-5-Carboxylic Acid, Hydrazide
CAS: 21732-98-9 · C3H5N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21732-98-9
- Molecular Formula
- C3H5N5O
- Molecular Mass
- 127.11 g/mol
Identifiers
CAS Registry Number
21732-98-9
SMILES
NNC(=O)c1nc[nH]n1
InChI Key
BKTBECSWYCHYID-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N5O/c4-7-3(9)2-5-1-6-8-2/h1H,4H2,(H,7,9)(H,5,6,8)
Names and Synonyms
- 1H-1,2,4-Triazole-5-Carboxylic Acid, Hydrazide Synonym
- 1H-1,2,4-Triazole-5-carboxylic acid, hydrazide Synonym
- s-Triazole-3-carboxylic acid, hydrazide Synonym
- 1H-1,2,4-Triazole-3-carboxylic acid, hydrazide Synonym
- IF 337 Synonym
- 1,2,4-Triazole-3-carboxylic acid hydrazide Synonym
- 1H-1,2,4-Triazole-5-carbohydrazide Synonym
- 1H-1,2,4-Triazole-3-carbohydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.11 g/mol | CAS Common Chemistry |
| 127.107 g/mol | RDKit | |
| 128.115 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NN)C1=NN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N5O/c4-7-3(9)2-5-1-6-8-2/h1H,4H2,(H,7,9)(H,5,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=BKTBECSWYCHYID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-1,2,4-Triazole-5-carboxylic acid, hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 96.68999999999998 Ų | RDKit |
| 96.69 Ų | RDKit | |
| 91.51 Ų | chempirical lib | |
| LogP | -1.5918000000000003 | RDKit |
| -1.5918 | RDKit | |
| -1.69 | chempirical lib | |
| Molar Refractivity | 28.036300000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.04940977999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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 = 127.11 g/mol. Edit any field — others recompute live.
