(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide
Basic information
- CAS
487036-03-3- Standard SMILES
COc1ccccc1/C=C/C(=O)Nc1nc(N)n(-c2ccccc2)n1- InChIKey
VLJKEWOJKQIVIX-VAWYXSNFSA-N- Molecular formula
- C18H17N5O2
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.1382248
Names & identifiers
- Preferred name
- (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide
- IUPAC
- (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide
Names & synonyms
CHEMBL1576753ZINC95662(2E)-N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamideZINC00095662(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide487036-03-3MLS000768841DTXSID201326186HMS1486G07HMS2782A13BDBM50205346MFCD03287264
Show more names
STK000694AKOS001664970IDI1_022625SMR000432144ZINC000000095662COc1ccccc1C=CC(=O)Nc1nn(c(n1)N)c1ccccc1SR-01000084368SR-01000084368-1
Database identifiers
- CAS
487036-03-3- PubChem CID
- 707935
- DTXSID
DTXSID201326186- ChEMBL
CHEMBL1576753
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 95.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 466
Experimental & physicochemical properties
Solubility42.6 [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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