Basic information
- CAS
861206-18-0- Standard SMILES
COc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1- InChIKey
SIMUVAIJZSHNSI-UHFFFAOYSA-N- Molecular formula
- C14H17N3O2
- Average molar mass
- 259.3 g/mol
- Monoisotopic mass
- 259.13207679
Names & identifiers
- Preferred name
- 2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
- English name
- 2-(CYCLOPROPYLMETHYL)-4-(4-METHOXYPHENYL)-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE
- Molecular formula
- C14H17N3O2
- Molecular weight
- 259.3
Names & synonyms
861206-18-02-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-oneMFCD037872941-(cyclopropylmethyl)-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-oneMLS000763817CHEMBL1500257DTXSID201325740HMS2706D03AKOS005084110SMR0003364431W-0865
Show more names
3H-1,2,4-Triazol-3-one, 2-(cyclopropylmethyl)-2,4-dihydro-4-(4-methoxyphenyl)-5-methyl-
Database identifiers
- CAS
861206-18-0- PubChem CID
- 3705000
- DTXSID
DTXSID201325740- ChEMBL
CHEMBL1500257
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 45.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 384
Experimental & physicochemical properties
Solubility23.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 379.2 · 379.2±44.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 4.44 · 4.44±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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