| CAS Number | 98013-35-5 |
| Catalog Number | AG01DTTZ(AGN-PC-00MANJ) |
| Chemical Name | 1H-1,2,3-Triazole-4-carboxylic acid, 1-(1,1-dimethylethyl)-, ethyl ester |
| IUPAC Name | ethyl 1-tert-butyltriazole-4-carboxylate |
| InChI | InChI=1S/C9H15N3O2/c1-5-14-8(13)7-6-12(11-10-7)9(2,3)4/h6H,5H2,1-4H3 |
| InChI Key | KQAQHURASVLKBV-UHFFFAOYSA-N |
| MDL Number | MFCD29059296 |
| Molecular Formula | C9H15N3O2 |
| Molecular Weight | 197.2343 |
| SMILES | C(C)(C)(C)N1N=NC(=C1)C(=O)OCC |
| Synonyms | Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate,
98013-35-5,
SCHEMBL1412523,
MFCD29059296,
CS-W020497,
AS-48434,
1H-1,2,3-Triazole-4-carboxylic acid, 1-(1,1-dimethylethyl)-, ethyl ester,
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| Complexity | 213 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 197.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 197.238g/mol |
| Monoisotopic Mass | 197.116g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 57A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
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