| CAS Number | 1427475-25-9 |
| Catalog Number | AG003RX6(AGN-PC-0WAH2A) |
| Chemical Name | Methyl 5-Bromo-1H-1,2,3-triazole-4-carboxylate |
| IUPAC Name | methyl 5-bromo-2H-triazole-4-carboxylate |
| InChI | InChI=1S/C4H4BrN3O2/c1-10-4(9)2-3(5)7-8-6-2/h1H3,(H,6,7,8) |
| InChI Key | IVGXTPMJNKWAHJ-UHFFFAOYSA-N |
| MDL Number | MFCD23381099 |
| Molecular Formula | C4H4BrN3O2 |
| Molecular Weight | 205.9975 |
| SMILES | O=C(C1=C(Br)NN=N1)OC |
| Synonyms | Methyl 5-Bromo-1H-1,2,3-triazole-4-carboxylate,
1427475-25-9,
Methyl5-bromo-1h-1,2,3-triazole-4-carboxylate,
KS-00000BQG,
7108AJ,
MFCD23381099,
ZINC95635415,
AKOS027256860,
FCH2318561,
GS-5966,
DA-44931,
methyl 5-bromo-2H-triazole-4-carboxylate,
SY022386,
FT-0704738,
MFCD23381099 (95%),
C4H4BrN3O2,
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| Complexity | 143 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 204.949g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.999g/mol |
| Monoisotopic Mass | 204.949g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 67.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
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Certificate of Analysis
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