| CAS Number | 1423028-04-9 |
| Catalog Number | AG00LFB7(AGN-PC-0WBPWW) |
| Chemical Name | 5-(Difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid |
| InChI | InChI=1S/C5H5F2N3O2/c1-10-3(4(6)7)2(5(11)12)8-9-10/h4H,1H3,(H,11,12) |
| InChI Key | RMZYHRQIGZSXQM-UHFFFAOYSA-N |
| MDL Number | MFCD22628374 |
| Molecular Formula | C5H5F2N3O2 |
| Molecular Weight | 177.1089 |
| SMILES | O=C(C1=C(C(F)F)N(C)N=N1)O |
| Synonyms | 5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid,
1423028-04-9,
ZINC88611550,
AKOS026699846,
NE43039,
F8881-0134,
|
| Complexity | 190 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 177.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 177.111g/mol |
| Monoisotopic Mass | 177.035g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
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Certificate of Analysis
Lot Number