| CAS Number | 1291486-07-1 |
| Catalog Number | AG01C3OO |
| Chemical Name | 3-(1H-1,2,3,4-tetrazol-1-yl)benzonitrile |
| IUPAC Name | 3-(tetrazol-1-yl)benzonitrile |
| InChI | InChI=1S/C8H5N5/c9-5-7-2-1-3-8(4-7)13-6-10-11-12-13/h1-4,6H |
| InChI Key | PKRSGNRLLIKPLT-UHFFFAOYSA-N |
| MDL Number | MFCD23703718 |
| Molecular Formula | C8H5N5 |
| Molecular Weight | 171.1588 |
| SMILES | N#CC1=CC(N2N=NN=C2)=CC=C1 |
| Synonyms | 3-(1H-1,2,3,4-tetrazol-1-yl)benzonitrile,
1291486-07-1,
PKRSGNRLLIKPLT-UHFFFAOYSA-N,
3-(1H-tetrazol-1-yl)benzonitrile,
SBB074328,
STL433274,
ZINC65336714,
AKOS016347725,
3-(1,2,3,4-Tetrazol-1-yl)benzonitrile,
3-(1,2,3,4-tetraazolyl)benzenecarbonitrile,
Z275787946,
|
| Complexity | 220 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 171.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 171.163g/mol |
| Monoisotopic Mass | 171.054g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 67.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number