| CAS Number | 1119505-52-0 |
| Catalog Number | AG007V1R(AGN-PC-0WA4KE) |
| Chemical Name | 1-Ethyl-1,2,3-benzotriazole-5-carbonitrile |
| IUPAC Name | 1-ethylbenzotriazole-5-carbonitrile |
| InChI | InChI=1S/C9H8N4/c1-2-13-9-4-3-7(6-10)5-8(9)11-12-13/h3-5H,2H2,1H3 |
| InChI Key | QXYWGWKUYHTRJX-UHFFFAOYSA-N |
| MDL Number | MFCD13881240 |
| Molecular Formula | C9H8N4 |
| Molecular Weight | 172.1866 |
| SMILES | N#CC1=CC=C(N(CC)N=N2)C2=C1 |
| Synonyms | 1-Ethyl-1,2,3-benzotriazole-5-carbonitrile,
1119505-52-0,
ACMC-2099bj,
SCHEMBL19848478,
CTK8A9251,
DTXSID30651564,
ANW-16349,
ZINC20159683,
AKOS023413895,
1-Ethyl-1H-benzotriazole-5-carbonitrile,
TC-105094,
Z7360,
K-0934,
C9H8N4,
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| Complexity | 231 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 172.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 172.191g/mol |
| Monoisotopic Mass | 172.075g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number