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Molecule
4-(1H-1,2,4-Triazol-1-Ylmethyl)Benzonitrile
CAS: 112809-25-3 · C10H8N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112809-25-3
- Molecular Formula
- C10H8N4
- Molecular Mass
- 184.20 g/mol
Identifiers
CAS Registry Number
112809-25-3
SMILES
N#Cc1ccc(Cn2cncn2)cc1
InChI Key
HQLYWHSJALKYOV-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
Names and Synonyms
- 4-(1H-1,2,4-Triazol-1-Ylmethyl)Benzonitrile Systematic Name
- Benzonitrile, 4-(1H-1,2,4-triazol-1-ylmethyl)- Synonym
- 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile Synonym
- 4-1-(1,2,4-Triazolyl)-methyl-benzonitrile Synonym
- 4-[(1H-1,2,4-Triazol-1-yl)methyl]benzonitrile Synonym
- 4-2[1-(1,2,4-Triazol-1-yl)methyl]benzonitrile Synonym
- 1-(4-Cyanobenzyl)-1,2,4-triazole Synonym
- 4-[(1,2,4-Triazol-1-yl)methyl]benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.20 g/mol | CAS Common Chemistry |
| 184.202 g/mol | RDKit | |
| 185.21 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(C=C1)CN2N=CN=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HQLYWHSJALKYOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.5 Ų | RDKit |
| LogP | 1.1980799999999998 | RDKit |
| 1.1981 | RDKit | |
| Molar Refractivity | 50.28100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 184.074896256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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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.
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MW = 184.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N4.
