| CAS Number | 111340-37-5 |
| Catalog Number | AG00HC52(AGN-PC-00NBWG) |
| Chemical Name | 5-bromo-1-isopropyl-1H-1,2,4-triazole |
| IUPAC Name | 5-bromo-1-propan-2-yl-1,2,4-triazole |
| InChI | InChI=1S/C5H8BrN3/c1-4(2)9-5(6)7-3-8-9/h3-4H,1-2H3 |
| InChI Key | HEYZCRUOGYRTFE-UHFFFAOYSA-N |
| MDL Number | MFCD19982710 |
| Molecular Formula | C5H8BrN3 |
| Molecular Weight | 190.0411 |
| SMILES | C1(Br)=NC=NN1C(C)C |
| Synonyms | 5-Bromo-1-isopropyl-1H-1,2,4-triazole,
111340-37-5,
1H-1,2,4-Triazole, 5-bromo-1-(1-methylethyl)-,
ALBB-018262,
MFCD19982710,
ZINC67425101,
AKOS015960004,
MCULE-8941752725,
Y-8110,
5-bromo-1-(propan-2-yl)-1H-1,2,4-triazole,
5-Bromo-1-isopropyl-1H-1,2,4-triazole, AldrichCPR,
|
| Complexity | 96.2 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 188.99g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 190.044g/mol |
| Monoisotopic Mass | 188.99g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 30.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
Lot Number