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Molecule
1-(4-Aminobenzyl)-1,2,4-Triazole
CAS: 119192-10-8 · C9H10N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119192-10-8
- Molecular Formula
- C9H10N4
- Molecular Mass
- 174.21 g/mol
Identifiers
CAS Registry Number
119192-10-8
SMILES
Nc1ccc(Cn2cncn2)cc1
InChI Key
ZGLQVRIVLWGDNA-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N4/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
Names and Synonyms
- 1-(4-Aminobenzyl)-1,2,4-Triazole Systematic Name
- Benzenamine, 4-(1H-1,2,4-triazol-1-ylmethyl)- Synonym
- 4-(1H-1,2,4-Triazol-1-ylmethyl)benzenamine Synonym
- 1-(4-Aminobenzyl)-1H-1,2,4-triazole Synonym
- 1-(4-Aminobenzyl)-1,2,4-triazole Synonym
- 4-(1H-1,2,4-Triazol-1-ylmethyl)aniline Synonym
- [4-[([1,2,4]Triazol-1-yl)methyl]phenyl]amine Synonym
- [4-[(1H-[1,2,4]Triazol-1-yl)methyl]phenyl]amine Synonym
- 4-[(1,2,4-Triazol-1-yl)methyl]aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.21 g/mol | CAS Common Chemistry |
| 174.20700000000005 g/mol | RDKit | |
| 174.207 g/mol | RDKit | |
| 175.215 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=NN(C1)CC2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N4/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGLQVRIVLWGDNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Aminobenzyl)-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.730000000000004 Ų | RDKit |
| 56.73 Ų | RDKit | |
| LogP | 0.9086000000000002 | RDKit |
| 0.9086 | RDKit | |
| Molar Refractivity | 49.978400000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 174.09054632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 174.21 g/mol. Edit any field — others recompute live.
