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4-(4-Cyclopropyl-1-Naphthalenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione
CAS: 1533519-84-4 | C15H13N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1533519-84-4
Molecular Formula:
C15H13N3S
Molecular Mass:
267.36 g/mol
Names and Synonyms:
4-(4-Cyclopropyl-1-Naphthalenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione
3H-1,2,4-Triazole-3-thione, 4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro-
4-(4-Cyclopropyl-1-naphthalenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
4-(4-Cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazole-3-thiol
Identifiers:
SMILES:
Sc1nncn1-c1ccc(C2CC2)c2ccccc12
InChI:
InChI=1S/C15H13N3S/c19-15-17-16-9-18(15)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-10H,5-6H2,(H,17,19)
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 | 267.36 g/mol | CAS Common Chemistry |
| 267.35699999999997 g/mol | RDKit | |
| 267.083018416 g/mol | RDKit | |
| Canonical SMILES | S=C1NN=CN1C=2C=CC(=C3C=CC=CC32)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13N3S/c19-15-17-16-9-18(15)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-10H,5-6H2,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=UFYFJMMSOUURSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Cyclopropyl-1-naphthalenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 30.71 Ų | RDKit |
| LogP | 3.5866000000000025 | RDKit |
| Molar Refractivity | 78.09200000000003 | RDKit |
