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4-(3-Amino-1,2,4-Triazin-6-Yl)-2-Fluorobenzonitrile
CAS: 1197377-47-1 | C10H6FN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1197377-47-1
Molecular Formula:
C10H6FN5
Molecular Mass:
215.19 g/mol
Names and Synonyms:
4-(3-Amino-1,2,4-Triazin-6-Yl)-2-Fluorobenzonitrile
Benzonitrile, 4-(3-amino-1,2,4-triazin-6-yl)-2-fluoro-
4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(-c2c[nH]c(=N)nn2)cc1F
InChI:
InChI=1S/C10H6FN5/c11-8-3-6(1-2-7(8)4-12)9-5-14-10(13)16-15-9/h1-3,5H,(H2,13,14,16)
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 |
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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 | 215.19 g/mol | CAS Common Chemistry |
| 215.191 g/mol | RDKit | |
| 215.060723412 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1F)C=2N=NC(=NC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H6FN5/c11-8-3-6(1-2-7(8)4-12)9-5-14-10(13)16-15-9/h1-3,5H,(H2,13,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=JXQHTMHBDHVPDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.21 Ų | RDKit |
| LogP | 0.9619499999999996 | RDKit |
| Molar Refractivity | 52.346399999999996 | RDKit |
