Basic information
- CAS
860785-07-5- Standard SMILES
Cc1n[nH]c(=O)n1-c1ccc(C(C)C)cc1- InChIKey
CFJAZGVGBCAKPK-UHFFFAOYSA-N- Molecular formula
- C12H15N3O
- Average molar mass
- 217.27 g/mol
- Monoisotopic mass
- 217.12151211
Names & identifiers
- Preferred name
- 4-(4-isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
- English name
- 4-(4-Isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- Molecular formula
- C12H15N3O
- Molecular weight
- 217.27
Names & synonyms
860785-07-54-(4-isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-oneMFCD037872613-methyl-4-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-oneMLS000736427CHEMBL1364084DTXSID701321486HMS2658N05AKOS015992125SMR00033837712T-0822
Show more names
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-methyl-4-[4-(1-methylethyl)phenyl]-
4-(4-isopropylphenyl)-3-methyl-1H-1,2,4-triazol-5-one5-Methyl-4-[4-(propan-2-yl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
Database identifiers
- CAS
860785-07-5- PubChem CID
- 3845232
- DTXSID
DTXSID701321486- ChEMBL
CHEMBL1364084
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 44.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 303
Experimental & physicochemical properties
Solubility20.3 [ug/mL] (The mean of the results at pH 7.4)
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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