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6-Amino-1,3,5-Triazin-2(1H)-One
CAS: 931-86-2 | C3H4N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
931-86-2
Molecular Formula:
C3H4N4O
Molecular Weight:
112.09199999999998 g/mol
Names and Synonyms:
6-Amino-1,3,5-Triazin-2(1H)-One
1,3,5-Triazin-2(1H)-one, 6-amino-
s-Triazin-2(1H)-one, 4-amino-
1,3,5-Triazin-2(1H)-one, 4-amino-
s-Triazin-2-ol, 4-amino-
6-Amino-1,3,5-triazin-2(1H)-one
5-Azacytosine
2-Hydroxy-4-aminotriazine
4-Amino-2-hydroxy-1,3,5-triazine
NSC 51100
NSC 54006
4-Amino-1,3,5-triazin-2-ol
Identifiers:
SMILES:
N=c1ncnc(O)[nH]1
InChI:
InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)
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 | 112.09199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.038510748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 85.65 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.0102300000000002 | RDKit |
| molecular_mass | 112.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=CN=C(N)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=MFEFTTYGMZOIKO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 175-180 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | 6-Amino-1,3,5-triazin-2(1H)-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.9022 | RDKit |
