4-(4-Chlorophenyl)-1-(cyclopropylmethyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one
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Basic information
- CAS
860786-67-0- Standard SMILES
Cc1nn(CC2CC2)c(=O)n1-c1ccc(Cl)cc1- InChIKey
VBLLLRJHBQSYDI-UHFFFAOYSA-N- Molecular formula
- C13H14ClN3O
- Average molar mass
- 263.72 g/mol
- Monoisotopic mass
- 263.0825398
Names & identifiers
- Preferred name
- 4-(4-Chlorophenyl)-1-(cyclopropylmethyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one
- IUPAC
- 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
- English name
- 3H-1,2,4-Triazol-3-one, 4-(4-chlorophenyl)-2-(cyclopropylMethyl)-2,4-dihydro-5-Methyl-
- Molecular formula
- C13H14ClN3O
- Molecular weight
- 263.72
Names & synonyms
860786-67-04-(4-Chlorophenyl)-1-(cyclopropylmethyl)-3-methyl-1H-1,2,4-triazol-5(4H)-oneDTXSID60394876RefChem:287938DTXCID503457364-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-oneMFCD037876444-(4-chlorophenyl)-1-(cyclopropylmethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-oneHMS2709H18MLS000763863CHEMBL1401463
Show more names
4-(4-Chlorophenyl)-2-(cyclopropylmethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one3H-1,2,4-Triazol-3-one, 4-(4-chlorophenyl)-2-(cyclopropylMethyl)-2,4-dihydro-5-Methyl-
AKOS015992115SMR000336492DB-33166112T-0293
Database identifiers
- CAS
860786-67-0- PubChem CID
- 3671700
- DTXSID
DTXSID60394876- ChEMBL
CHEMBL1401463
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 35.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 372
Experimental & physicochemical properties
Solubility26.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 368.1 · 368.1±44.0 °C(Predicted)
- Density
- 1.39 · 1.39
- pka
- 3.6 · 3.60±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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