| CAS Number | 769115-51-7 |
| Catalog Number | AG00J2PD(AGN-PC-0WB61P) |
| Chemical Name | 3-(Chloromethyl)-4-Ethyl-4H-1,2,4-Triazole |
| IUPAC Name | 3-(chloromethyl)-4-ethyl-1,2,4-triazole |
| InChI | InChI=1S/C5H8ClN3/c1-2-9-4-7-8-5(9)3-6/h4H,2-3H2,1H3 |
| InChI Key | ROUSMMRGVDTMNC-UHFFFAOYSA-N |
| MDL Number | MFCD22192575 |
| Molecular Formula | C5H8ClN3 |
| Molecular Weight | 145.5901 |
| SMILES | N1(CC)C=NN=C1CCl |
| Synonyms | 3-(chloromethyl)-4-ethyl-4H-1,2,4-triazole,
769115-51-7,
MFCD22192575,
ZINC72226808,
AKOS017531879,
Y-8473,
3-(Chloromethyl)-4-ethyl-4H-1,2,4-triazole, AldrichCPR,
3-Chloromethyl-4-ethyl-4H-[1,2,4]triazole,
|
| Complexity | 88.3 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 145.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 145.59g/mol |
| Monoisotopic Mass | 145.041g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 30.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
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Certificate of Analysis
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