| CAS Number | 1247628-40-5 |
| Catalog Number | AG009VKW(AGN-PC-0WOC1N) |
| Chemical Name | (3-Cyano-[1,2,4]triazol-1-yl)-acetic acid |
| IUPAC Name | 2-(3-cyano-1,2,4-triazol-1-yl)acetic acid |
| InChI | InChI=1S/C5H4N4O2/c6-1-4-7-3-9(8-4)2-5(10)11/h3H,2H2,(H,10,11) |
| InChI Key | FFPPDHULQMPMJG-UHFFFAOYSA-N |
| MDL Number | MFCD17241706 |
| Molecular Formula | C5H4N4O2 |
| Molecular Weight | 152.1109 |
| SMILES | O=C(O)CN1C=NC(C#N)=N1 |
| Synonyms | 2-(3-cyano-1H-1,2,4-triazol-1-yl)acetic acid,
1247628-40-5,
(3-Cyano-[1,2,4]triazol-1-yl)-acetic acid,
SCHEMBL18762383,
ZINC60060375,
AKOS009112952,
MCULE-6271585768,
NE32380,
3-Cyano-1H-1,2,4-triazole-1-acetic Acid,
Z228466924,
|
| Complexity | 208 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 152.033g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 152.113g/mol |
| Monoisotopic Mass | 152.033g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 91.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.2 |
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Certificate of Analysis
Lot Number