| CAS Number | 25699-88-1 |
| Catalog Number | AG00I4WT(AGN-PC-0WOBRQ) |
| Chemical Name | 3-(1,2,4-Triazol-1-yl)benzonitrile |
| IUPAC Name | 3-(1,2,4-triazol-1-yl)benzonitrile |
| InChI | InChI=1S/C9H6N4/c10-5-8-2-1-3-9(4-8)13-7-11-6-12-13/h1-4,6-7H |
| InChI Key | ARARITHHDLOSQH-UHFFFAOYSA-N |
| MDL Number | MFCD19381859 |
| Molecular Formula | C9H6N4 |
| Molecular Weight | 170.1707 |
| SMILES | N#CC1=CC(N2N=CN=C2)=CC=C1 |
| Synonyms | 3-(1H-1,2,4-triazol-1-yl)benzonitrile,
25699-88-1,
3-(1,2,4-triazol-1-yl)benzonitrile,
ZINC68590126,
AKOS023166393,
MCULE-1682642353,
NE40592,
EN300-75591,
Z1262237169,
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| Complexity | 219 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 170.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 170.175g/mol |
| Monoisotopic Mass | 170.059g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number