| CAS Number | 1150701-66-8 |
| Catalog Number | AG008TPI |
| Chemical Name | 1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide |
| IUPAC Name | 1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide |
| InChI | InChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-14-5-2-12(10-25)3-6-14)22-23-24(11)9-13-4-7-15(19)16(20)8-13/h2-8,25H,9-10H2,1H3,(H,21,26) |
| InChI Key | QQRGSFYTPBYCFD-UHFFFAOYSA-N |
| MDL Number | MFCD30489240 |
| Molecular Formula | C18H16Cl2N4O2 |
| Molecular Weight | 391.2512 |
| SMILES | CC1=C(C(NC2=CC=C(CO)C=C2)=O)N=NN1CC3=CC(Cl)=C(Cl)C=C3 |
| Synonyms | SCD inhibitor 1,
GSK1940029,
1150701-66-8,
SCHEMBL2367904,
EX-A1182,
AKOS030527735,
ZINC118736292,
CS-5914,
HY-19762,
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide,
1-[(3,4-dichlorophenyl)methyl]-n-[4-(hydroxymethyl)phenyl]-5-methyl-1h-1,2,3-triazole-4-carboxamide,
|
| Complexity | 476 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 390.065g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 391.252g/mol |
| Monoisotopic Mass | 390.065g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 80A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number