| CAS Number | 1154372-94-7 |
| Catalog Number | AG01A8KA |
| Chemical Name | 5-methyl-1-[2-(propan-2-yl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid |
| IUPAC Name | 5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid |
| InChI | InChI=1S/C13H15N3O2/c1-8(2)10-6-4-5-7-11(10)16-9(3)14-12(15-16)13(17)18/h4-8H,1-3H3,(H,17,18) |
| InChI Key | OGFQDTKKGMBXQU-UHFFFAOYSA-N |
| MDL Number | MFCD12106444 |
| Molecular Formula | C13H15N3O2 |
| Molecular Weight | 245.2771 |
| SMILES | CC(C1=C(N2C(C)=NC(C(O)=O)=N2)C=CC=C1)C |
| Synonyms | 5-methyl-1-[2-(propan-2-yl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid,
1154372-94-7,
AC1Q1OBN,
ZINC36879067,
AKOS009845454,
MCULE-8763860712,
NE32877,
EN300-61820,
Z1259155839,
|
| Complexity | 309 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.282g/mol |
| Monoisotopic Mass | 245.116g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
Lot Number