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Acetoguanamine
CAS: 542-02-9 | C4H7N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-02-9
Molecular Formula:
C4H7N5
Molecular Weight:
125.13499999999999 g/mol
Names and Synonyms:
Acetoguanamine
1,3,5-Triazine-2,4-diamine, 6-methyl-
s-Triazine, 2,4-diamino-6-methyl-
6-Methyl-1,3,5-triazine-2,4-diamine
Acetoguanamine
2,4-Diamino-6-methyl-s-triazine
ENT 50715
2,4-Diamino-6-methyl-1,3,5-triazine
2-Methyl-4,6-diamino-s-triazine
2,6-Diamino-4-methyl-s-triazine
NSC 257
6-Methylguanamine
6-Methyl-2,4-diamino-1,3,5-triazine
2-Methyl-4,6-diamino-1,3,5-triazine
Identifiers:
SMILES:
Cc1nc(=N)[nH]c(=N)[nH]1
InChI:
InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)
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 | 125.13499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.07014522399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 4 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 | 92.16999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.9948400000000004 | RDKit |
| molecular_mass | 125.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetoguanamine None | Legacy Database |
| cas-canonical-smile | N=1C(=NC(=NC1N)C)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=NJYZCEFQAIUHSD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 263 °C None | Legacy Database |
| cas-name | Acetoguanamine None | Legacy Database |
| wikipedia-name | Acetoguanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.384800000000002 | RDKit |
