4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
299921-16-7- Standard SMILES
COc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1OC- InChIKey
IIDFAXMMSCHQJR-UHFFFAOYSA-N- Molecular formula
- C17H17N3O2S
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.10414797
Names & identifiers
- Preferred name
- 4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
Names & synonyms
4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol299921-16-74-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione4-benzyl-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thioneMFCD018709634-benzyl-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4H-1,2,4-triazole-3-thiol, 5-(3,4-dimethoxyphenyl)-4-(phenylmethyl)-5-(3,4-dimethoxyphenyl)-4-benzyl-1,2,4-triazole-3-thiolOprea1_272467Oprea1_772451MLS001211014CHEMBL1567224
Show more names
SCHEMBL10011720DTXSID601325904HMS1593E21HMS2843K124-Benzyl-5-(3,4-dimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiolALBB-026020CCG-25970SBB009987
Database identifiers
- CAS
299921-16-7- PubChem CID
- 701679
- DTXSID
DTXSID601325904- ChEMBL
CHEMBL1567224
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 451
Experimental & physicochemical properties
Solubility26.9 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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