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Molecule
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
Identifiers
CAS Registry Number
41864-22-6
SMILES
O=C(n1cncn1)n1cncn1
InChI Key
YHNUDLCUIKMNSN-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N6O/c12-5(10-3-6-1-8-10)11-4-7-2-9-11/h1-4H
Names and Synonyms
- Bis(1H-1,2,4-Triazol-1-Yl)Methanone Systematic Name
- Methanone, bis(1H-1,2,4-triazol-1-yl)- Synonym
- 1H-1,2,4-Triazole, 1,1′-carbonylbis- Synonym
- Bis(1H-1,2,4-triazol-1-yl)methanone Synonym
- 1,1′-Carbonylbis(1,2,4-triazole) Synonym
- 1,1′-Carbonyldi(1,2,4-triazole) Synonym
- Carbonyldi(1,2,4-triazole) Synonym
- 1-(1H-1,2,4-Triazole-1-carbonyl)-1H-1,2,4-triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.13 g/mol | CAS Common Chemistry |
| 164.128 g/mol | RDKit | |
| 166.144 g/mol | chempirical lib | |
| 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 |
| 5 | 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 |
| -0.614 | RDKit | |
| Molar Refractivity | 36.236000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.044658748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 164.13 g/mol. Edit any field — others recompute live.
