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Molecule
6-Amino-1,3,5-Triazin-2(1H)-One
CAS: 931-86-2 · C3H4N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 931-86-2
- Molecular Formula
- C3H4N4O
- Molecular Mass
- 112.09 g/mol
Identifiers
CAS Registry Number
931-86-2
SMILES
N=c1ncnc(O)[nH]1
InChI Key
MFEFTTYGMZOIKO-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)
Names and Synonyms
- 6-Amino-1,3,5-Triazin-2(1H)-One Synonym
- 1,3,5-Triazin-2(1H)-one, 6-amino- Synonym
- s-Triazin-2(1H)-one, 4-amino- Synonym
- 1,3,5-Triazin-2(1H)-one, 4-amino- Synonym
- s-Triazin-2-ol, 4-amino- Synonym
- 6-Amino-1,3,5-triazin-2(1H)-one Synonym
- 5-Azacytosine Synonym
- 2-Hydroxy-4-aminotriazine Synonym
- 4-Amino-2-hydroxy-1,3,5-triazine Synonym
- NSC 51100 Synonym
- NSC 54006 Synonym
- 4-Amino-1,3,5-triazin-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.09 g/mol | CAS Common Chemistry |
| 112.09199999999998 g/mol | RDKit | |
| 112.092 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CN=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=MFEFTTYGMZOIKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-180 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 6-Amino-1,3,5-triazin-2(1H)-one | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.65 Ų | RDKit |
| LogP | -1.0102300000000002 | RDKit |
| -1.0102 | RDKit | |
| Molar Refractivity | 23.9022 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.038510748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 112.09 g/mol. Edit any field — others recompute live.
