N-(3,4-dimethoxybenzyl)-1-(phenylsulfonyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine
Basic information
- CAS
879066-21-4- Standard SMILES
COc1ccc(CNc2nc(-c3cccnc3)nn2S(=O)(=O)c2ccccc2)cc1OC- InChIKey
CNPMKIYGHBXLFZ-UHFFFAOYSA-N- Molecular formula
- C22H21N5O4S
- Average molar mass
- 451.5 g/mol
- Monoisotopic mass
- 451.13142534
Names & identifiers
- Preferred name
- N-(3,4-dimethoxybenzyl)-1-(phenylsulfonyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine
- IUPAC
- 2-(benzenesulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
Names & synonyms
N-(3,4-dimethoxybenzyl)-1-(phenylsulfonyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amineDTXSID701120692STK227673AKOS000640061879066-21-41-(Benzenesulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amineN-[(3,4-Dimethoxyphenyl)methyl]-1-(phenylsulfonyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
Database identifiers
- CAS
879066-21-4- PubChem CID
- 6501129
- DTXSID
DTXSID701120692
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 684
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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