| CAS Number | 160416-01-3 |
| Catalog Number | AG00ALJU(AGN-PC-0Q7VPG) |
| Chemical Name | tert-Butyl 1H-1,2,4-triazol-3-ylcarbamate |
| IUPAC Name | tert-butyl N-(1H-1,2,4-triazol-5-yl)carbamate |
| InChI | InChI=1S/C7H12N4O2/c1-7(2,3)13-6(12)10-5-8-4-9-11-5/h4H,1-3H3,(H2,8,9,10,11,12) |
| InChI Key | LHQJBBNTZMXPIC-UHFFFAOYSA-N |
| MDL Number | MFCD18831570 |
| Molecular Formula | C7H12N4O2 |
| Molecular Weight | 184.1958 |
| SMILES | CC(OC(NC1=NNC=N1)=O)(C)C |
| Synonyms | 160416-01-3,
tert-Butyl 1H-1,2,4-triazol-3-ylcarbamate,
tert-butyl N-(1H-1,2,4-triazol-3-yl)carbamate,
SCHEMBL1107374,
ZINC39094417,
AKOS012242524,
Carbamic acid, 1H-1,2,4-triazol-3-yl-, 1,1-dimethylethyl ester (9CI),
tert-butyl N-(4H-1,2,4-triazol-3-yl)carbamate,
|
| Complexity | 189 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 184.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 184.199g/mol |
| Monoisotopic Mass | 184.096g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 79.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number