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1,3,5-Triazine-2,4-Diamine, 6-Chloro-
CAS: 3397-62-4 | C3H4ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3397-62-4
Molecular Formula:
C3H4ClN5
Molecular Weight:
145.55300000000003 g/mol
Names and Synonyms:
1,3,5-Triazine-2,4-Diamine, 6-Chloro-
1,3,5-Triazine-2,4-diamine, 6-chloro-
s-Triazine, 2,4-diamino-6-chloro-
6-Chloro-1,3,5-triazine-2,4-diamine
2,4-Diamino-6-chloro-s-triazine
4,6-Diamino-2-chloro-s-triazine
G 28273
ENT 50982
2-Chloro-4,6-bisamino-s-triazine
2-Chloro-4,6-diamino-1,3,5-triazine
2,4-Diamino-6-chloro-1,3,5-triazine
2-Chloro-4,6-diamino-s-triazine
Deethyldeisopropylatrazine
6-Chloro-2,4-diamino-1,3,5-triazine
Dideethylsimazine
Desethyldesisopropylatrazine
Chloroammeline
2-Chloro-4,6-bis(amino)-1,3,5-triazine
NSC 680830
NSC 7965
Deisopropyldeethyl atrazine
2,4-Diamino-6-chlorotriazine
DACT
Didealkylatrazine
AtraMod
2-Chloro-1,3,5-triazine-4,6-diamine
Identifiers:
SMILES:
N=c1nc(Cl)[nH]c(=N)[nH]1
InChI:
InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(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 | 145.55300000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.015522808 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 | -0.6498600000000003 | RDKit |
| molecular_mass | 145.55 g/mol | Legacy Database |
| cas-canonical-smile | ClC=1N=C(N=C(N1)N)N None | Legacy Database |
| cas-inchi | InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=FVFVNNKYKYZTJU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >330 °C None | Legacy Database |
| cas-name | 1,3,5-Triazine-2,4-diamine, 6-chloro- None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.65780000000001 | RDKit |
