Basic information
- CAS
876714-62-4- Standard SMILES
CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1- InChIKey
YPCJTDICOPOBBN-UHFFFAOYSA-N- Molecular formula
- C18H18FN5O
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.14953838
Names & identifiers
- Preferred name
- 1-[5-[(4-Fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-methylpropan-1-one
- IUPAC
- 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-methylpropan-1-one
Names & synonyms
MLS0007190211-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-methylpropan-1-oneSMR0002912891-[5-{[(4-Fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl]-2-methylpropan-1-one1-(5-((4-fluorobenzyl)amino)-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one1-{5-[(4-fluorobenzyl)amino]-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl}-2-methylpropan-1-one876714-62-4CHEMBL1452006SCHEMBL20506497BDBM33791cid_3934876DTXSID101328327
Show more names
HMS2717J10STL300842AKOS000640119ST503152091-[5-[(4-fluorobenzyl)amino]-3-(3-pyridyl)-1,2,4-triazol-1-yl]-2-methyl-propan-1-one1-(5-{[(4-FLUOROPHENYL)METHYL]AMINO}-3-(PYRIDIN-3-YL)-1,2,4-TRIAZOL-1-YL)-2-METHYLPROPAN-1-ONE1-[5-[(4-fluorophenyl)methylamino]-3-(3-pyridinyl)-1,2,4-triazol-1-yl]-2-methyl-1-propanone1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-methyl-propan-1-one
Database identifiers
- CAS
876714-62-4- PubChem CID
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 72.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 441
Experimental & physicochemical properties
Solubility33.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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