| CAS Number | 929975-73-5 |
| Catalog Number | AG019KHL |
| Chemical Name | 5-methyl-1-(3-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylic acid |
| InChI | InChI=1S/C10H8N4O4/c1-6-9(10(15)16)11-12-13(6)7-3-2-4-8(5-7)14(17)18/h2-5H,1H3,(H,15,16) |
| InChI Key | VKYUNNZXZFGGND-UHFFFAOYSA-N |
| MDL Number | MFCD09040474 |
| Molecular Formula | C10H8N4O4 |
| Molecular Weight | 248.1949 |
| SMILES | CC1N(C2=CC([N+]([O-])=O)=CC=C2)N=NC=1C(O)=O |
| Synonyms | 5-methyl-1-(3-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid,
929975-73-5,
AC1Q2FNP,
CTK5I3777,
ZINC12505327,
AKOS009115947,
NE22167,
EN300-26957,
|
| Complexity | 345 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.055g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.198g/mol |
| Monoisotopic Mass | 248.055g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 114A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number