| CAS Number | 1017402-13-9 |
| Catalog Number | AG01AH02 |
| Chemical Name | 1-(3-chlorophenyl)-5-propyl-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylic acid |
| InChI | InChI=1S/C12H12ClN3O2/c1-2-4-10-11(12(17)18)14-15-16(10)9-6-3-5-8(13)7-9/h3,5-7H,2,4H2,1H3,(H,17,18) |
| InChI Key | KRDXQAHRVXCDRX-UHFFFAOYSA-N |
| MDL Number | MFCD10006696 |
| Molecular Formula | C12H12ClN3O2 |
| Molecular Weight | 265.6956 |
| SMILES | CCCC1N(C2=CC(Cl)=CC=C2)N=NC=1C(O)=O |
| Synonyms | 1-(3-chlorophenyl)-5-propyl-1H-1,2,3-triazole-4-carboxylic acid,
1017402-13-9,
AC1Q2USG,
HTS025974,
MFCD10006696,
STL190742,
ZINC11730702,
AKOS002676748,
MCULE-3044363115,
NE20745,
BS-11650,
EN300-73316,
Z1259273262,
C12H12ClN3O2,
|
| Complexity | 303 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 265.697g/mol |
| Monoisotopic Mass | 265.062g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number