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2,4-Dichloropyrrolo[2,1-F][1,2,4]Triazine
CAS: 918538-05-3 | C6H3Cl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
918538-05-3
Molecular Formula:
C6H3Cl2N3
Molecular Mass:
188.02 g/mol
Names and Synonyms:
2,4-Dichloropyrrolo[2,1-F][1,2,4]Triazine
Pyrrolo[2,1-f][1,2,4]triazine, 2,4-dichloro-
2,4-Dichloropyrrolo[2,1-f][1,2,4]triazine
Identifiers:
SMILES:
Clc1nc(Cl)c2cccn2n1
InChI:
InChI=1S/C6H3Cl2N3/c7-5-4-2-1-3-11(4)10-6(8)9-5/h1-3H
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 | 188.02 g/mol | CAS Common Chemistry |
| 188.01700000000002 g/mol | RDKit | |
| 186.970402456 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(Cl)C2=CC=CN2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2N3/c7-5-4-2-1-3-11(4)10-6(8)9-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BSZGZNRUUJXKKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichloropyrrolo[2,1-f][1,2,4]triazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.19 Ų | RDKit |
| LogP | 2.0361000000000002 | RDKit |
| Molar Refractivity | 43.007000000000005 | RDKit |
