| CAS Number | 947271-63-8 |
| Catalog Number | AG00IIHM(AGN-PC-0WD5D8) |
| Chemical Name | 5-Cyclopropyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 5-cyclopropyl-1-phenyltriazole-4-carboxylic acid |
| InChI | InChI=1S/C12H11N3O2/c16-12(17)10-11(8-6-7-8)15(14-13-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17) |
| InChI Key | IMCJMKXJTVDBSX-UHFFFAOYSA-N |
| MDL Number | MFCD10003290 |
| Molecular Formula | C12H11N3O2 |
| Molecular Weight | 229.2346 |
| SMILES | OC(C1=C(C2CC2)N(C2=CC=CC=C2)N=N1)=O |
| Synonyms | 5-cyclopropyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid,
947271-63-8,
AC1Q726R,
SCHEMBL3491869,
CTK7J1196,
IMCJMKXJTVDBSX-UHFFFAOYSA-N,
ZINC11888138,
AKOS002676576,
MCULE-7153674205,
NE53864,
AJ-60338,
EN300-61274,
Z992717108,
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| Complexity | 300 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.239g/mol |
| Monoisotopic Mass | 229.085g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
Lot Number