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Metamitron
CAS: 41394-05-2 | C10H10N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41394-05-2
Molecular Formula:
C10H10N4O
Molecular Mass:
202.22 g/mol
Names and Synonyms:
Metamitron
1,2,4-Triazin-5(4H)-one, 4-amino-3-methyl-6-phenyl-
4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one
3-Methyl-4-amino-6-phenyl-1,2,4-triazin-5-one
Metamitron
BAY 6676
4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5-one
DRW 1139
Goltix
BAY-DRW 1139
Goltix WG 70
Metron Stefes
Goltix VM 90
Goltix WG
Burakomitron
Goltix Compact
Gladiator
Goltix Top
Metron 700SL
Metafol 700SC
Identifiers:
SMILES:
Cc1nnc(-c2ccccc2)c(=O)n1N
InChI:
InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
Key Properties
Melting Point
167 °C
CAS Common Chemistry
Density
0.60 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.22 g/mol | CAS Common Chemistry |
| 202.21699999999998 g/mol | RDKit | |
| 202.08546094 g/mol | RDKit | |
| Density | 0.60 g/cm³ | CAS Common Chemistry |
| 0.6 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1C(=NN=C(N1N)C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | Metamitron | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.8 Ų | RDKit |
| LogP | 0.3275199999999999 | RDKit |
| Molar Refractivity | 56.615400000000015 | RDKit |
