| CAS Number | 87268-63-1 |
| Catalog Number | AG003ADD(AGN-PC-0WON7J) |
| Chemical Name | 3-METHYL-5-(1-METHYLETHYL)-1H-1,2,4-TRIAZOLE |
| IUPAC Name | 5-methyl-3-propan-2-yl-1H-1,2,4-triazole |
| InChI | InChI=1S/C6H11N3/c1-4(2)6-7-5(3)8-9-6/h4H,1-3H3,(H,7,8,9) |
| InChI Key | LDTVMYHINZSUPV-UHFFFAOYSA-N |
| MDL Number | MFCD11215025 |
| Molecular Formula | C6H11N3 |
| Molecular Weight | 125.1716 |
| SMILES | CC1=NNC(=N1)C(C)C |
| Synonyms | 87268-63-1,
3-Isopropyl-5-methyl-4H-[1,2,4]triazole,
3-ISOPROPYL-5-METHYL-1,2,4-TRIAZOLE,
SCHEMBL890172,
SCHEMBL10159729,
MB19547,
CS-0062115,
3-Methyl-5-(1-methylethyl)-1H-1,2,4-triazole,
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| Complexity | 92.3 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 125.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 125.175g/mol |
| Monoisotopic Mass | 125.095g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number