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1H-1,2,4-Triazole-5-Carbonitrile
CAS: 3641-10-9 | C3H2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3641-10-9
Molecular Formula:
C3H2N4
Molecular Weight:
94.077 g/mol
Names and Synonyms:
1H-1,2,4-Triazole-5-Carbonitrile
1,2,4-Triazole-3-carbonitrile
3-Cyano-1,2,4-triazole
1H-1,2,4-Triazole-3-carbonitrile
s-Triazole-3-carbonitrile
1H-1,2,4-Triazole-5-carbonitrile
Identifiers:
SMILES:
N#Cc1nc[nH]n1
InChI:
InChI=1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7)
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 |
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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 | 94.077 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.02794606399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 65.36 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.3236200000000001 | RDKit |
| molecular_mass | 94.08 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=NN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=GUQHFZFTGHNVDG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 187 °C None | Legacy Database |
| cas-name | 1H-1,2,4-Triazole-5-carbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.097699999999996 | RDKit |
