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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 Weight:
127.107 g/mol
Names and Synonyms:
1H-1,2,4-Triazole-5-Carboxylic Acid, Hydrazide
1H-1,2,4-Triazole-5-carboxylic acid, hydrazide
s-Triazole-3-carboxylic acid, hydrazide
1H-1,2,4-Triazole-3-carboxylic acid, hydrazide
IF 337
1,2,4-Triazole-3-carboxylic acid hydrazide
1H-1,2,4-Triazole-5-carbohydrazide
1H-1,2,4-Triazole-3-carbohydrazide
Identifiers:
SMILES:
NNC(=O)c1nc[nH]n1
InChI:
InChI=1S/C3H5N5O/c4-7-3(9)2-5-1-6-8-2/h1H,4H2,(H,7,9)(H,5,6,8)
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.107 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.04940977999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 96.68999999999998 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.5918000000000003 | RDKit |
| molecular_mass | 127.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NN)C1=NN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N5O/c4-7-3(9)2-5-1-6-8-2/h1H,4H2,(H,7,9)(H,5,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=BKTBECSWYCHYID-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1H-1,2,4-Triazole-5-carboxylic acid, hydrazide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.036300000000008 | RDKit |
