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Molecule
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
Identifiers
CAS Registry Number
1533519-84-4
SMILES
Sc1nncn1-c1ccc(C2CC2)c2ccccc12
InChI Key
UFYFJMMSOUURSF-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(4-Cyclopropyl-1-Naphthalenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione Synonym
- 3H-1,2,4-Triazole-3-thione, 4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro- Synonym
- 4-(4-Cyclopropyl-1-naphthalenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione Synonym
- 4-(4-Cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazole-3-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.36 g/mol | CAS Common Chemistry |
| 267.35699999999997 g/mol | RDKit | |
| 267.357 g/mol | RDKit | |
| 268.235 g/mol | chempirical lib | |
| 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 |
| 3 | 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 |
| 3.5866 | RDKit | |
| Molar Refractivity | 78.09200000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 267.083018416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 267.36 g/mol. Edit any field — others recompute live.
