4-(2,6-Dimethylphenyl)-5-methyl-2,4-dihydro-3h-1,2,4-triazol-3-one
Basic information
- CAS
6071-12-1- Standard SMILES
Cc1cccc(C)c1-n1c(C)n[nH]c1=O- InChIKey
RKWRPABFNMDFKZ-UHFFFAOYSA-N- Molecular formula
- C11H13N3O
- Average molar mass
- 203.24 g/mol
- Monoisotopic mass
- 203.10586205
Names & identifiers
- Preferred name
- 4-(2,6-Dimethylphenyl)-5-methyl-2,4-dihydro-3h-1,2,4-triazol-3-one
- IUPAC
- 4-(2,6-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-one
Names & synonyms
6071-12-14-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3h-1,2,4-triazol-3-oneCBMicro_004455Cambridge id 6071121DTXSID209761524-(2,6-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-oneSMSF0013106CB06362BIM-0004214.P0014-(2,6-Dimethylphenyl)-5-methyl-4H-1,2,4-triazol-3-ol
Database identifiers
- CAS
6071-12-1- PubChem CID
- 879115
- DTXSID
DTXSID20976152
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 44.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 290
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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