3-(3,4-Dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
Basic information
- CAS
872591-10-1- Standard SMILES
C=CCn1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O- InChIKey
NPQAHSSRDGPIGQ-UHFFFAOYSA-N- Molecular formula
- C15H15N5O
- Average molar mass
- 281.31 g/mol
- Monoisotopic mass
- 281.12766012
Names & identifiers
- Preferred name
- 3-(3,4-Dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
- IUPAC
- 3-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
Names & synonyms
872591-10-13-(3,4-dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one3-(3,4-dimethylphenyl)-6-(prop-2-en-1-yl)-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one6-allyl-3-(3,4-dimethylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-oneMLS000624462CHEMBL1612240DTXSID501321828HMS1655G14HMS2710H18AKOS024615976SMR000323774SR-01000018437
Show more names
SR-01000018437-1F1876-08253-(3,4-Dimethylphenyl)-6-(prop-2-en-1-yl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
Database identifiers
- CAS
872591-10-1- PubChem CID
- 7200044
- DTXSID
DTXSID501321828- ChEMBL
CHEMBL1612240
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 63.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 451
Experimental & physicochemical properties
Solubility10.3 [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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