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Bis(1H-1,2,4-Triazol-1-Yl)Methanone
CAS: 41864-22-6 | C5H4N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41864-22-6
Molecular Formula:
C5H4N6O
Molecular Mass:
164.13 g/mol
Names and Synonyms:
Bis(1H-1,2,4-Triazol-1-Yl)Methanone
Methanone, bis(1H-1,2,4-triazol-1-yl)-
1H-1,2,4-Triazole, 1,1′-carbonylbis-
Bis(1H-1,2,4-triazol-1-yl)methanone
1,1′-Carbonylbis(1,2,4-triazole)
1,1′-Carbonyldi(1,2,4-triazole)
Carbonyldi(1,2,4-triazole)
1-(1H-1,2,4-Triazole-1-carbonyl)-1H-1,2,4-triazole
Identifiers:
SMILES:
O=C(n1cncn1)n1cncn1
InChI:
InChI=1S/C5H4N6O/c12-5(10-3-6-1-8-10)11-4-7-2-9-11/h1-4H
Key Properties
Melting Point
138-139 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.13 g/mol | CAS Common Chemistry |
| 164.128 g/mol | RDKit | |
| 164.044658748 g/mol | RDKit | |
| Canonical SMILES | O=C(N1N=CN=C1)N2N=CN=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N6O/c12-5(10-3-6-1-8-10)11-4-7-2-9-11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=YHNUDLCUIKMNSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C | CAS Common Chemistry |
| Name | Bis(1H-1,2,4-triazol-1-yl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.49 Ų | RDKit |
| LogP | -0.6140000000000001 | RDKit |
| Molar Refractivity | 36.236000000000004 | RDKit |
