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Molecule
1-Methyl-1H-Tetrazol-5-Amine
CAS: 5422-44-6 · C2H5N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5422-44-6
- Molecular Formula
- C2H5N5
- Molecular Mass
- 99.10 g/mol
Identifiers
CAS Registry Number
5422-44-6
SMILES
Cn1[nH]nnc1=N
InChI Key
GTKOKCQMHAGFSM-UHFFFAOYSA-N
InChI
InChI=1S/C2H5N5/c1-7-2(3)4-5-6-7/h1H3,(H2,3,4,6)
Names and Synonyms
- 1-Methyl-1H-Tetrazol-5-Amine Systematic Name
- 1H-Tetrazol-5-amine, 1-methyl- Synonym
- 1H-Tetrazole, 5-amino-1-methyl- Synonym
- 1,2,3,4-Tetrazole, 5-amino-1-methyl- Synonym
- 1-Methyl-1H-tetrazol-5-amine Synonym
- 5-Amino-1-methyltetrazole Synonym
- 5-Amino-1-methyl-1H-tetrazole Synonym
- 1-Methyl-5-tetrazolamine Synonym
- 1-Methyl-5-aminotetrazole Synonym
- NSC 11104 Synonym
- (1-Methyl-1H-tetrazol-5-yl)amine Synonym
- 1-Methyl-1H-1,2,3,4-tetrazol-5-amine Synonym
- 1-Methyl-1H-tetraazol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.10 g/mol | CAS Common Chemistry |
| 99.097 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(N)N(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H5N5/c1-7-2(3)4-5-6-7/h1H3,(H2,3,4,6) | CAS Common Chemistry |
| InChI Key | InChIKey=GTKOKCQMHAGFSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | 1-Methyl-1H-tetrazol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.35 Ų | RDKit |
| LogP | -1.3773300000000002 | RDKit |
| -1.3773 | RDKit | |
| Molar Refractivity | 21.2084 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 99.05449515999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 99.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H5N5.
