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Triapine
CAS: 143621-35-6 | C7H9N5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
143621-35-6
Molecular Formula:
C7H9N5S
Molecular Mass:
195.25 g/mol
Names and Synonyms:
Triapine
Hydrazinecarbothioamide, 2-[(3-amino-2-pyridinyl)methylene]-
2-[(3-Amino-2-pyridinyl)methylene]hydrazinecarbothioamide
3-Aminopyridine-2-carboxaldehyde thiosemicarbazone
NSC 663249
Triapine
OCX 191
Pan 811
3-AP
OCX 0191
[(3-Aminopyridin-2-yl)methylideneamino]thiourea
Identifiers:
SMILES:
N=C(S)NN=Cc1ncccc1N
InChI:
InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)
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 | 195.25 g/mol | CAS Common Chemistry |
| 195.251 g/mol | RDKit | |
| 195.05786628799999 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NN=CC1=NC=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XMYKNCNAZKMVQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triapine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.15 Ų | RDKit |
| LogP | 0.45187000000000005 | RDKit |
| Molar Refractivity | 56.091800000000006 | RDKit |
