3-[4-allyl-5-(2-propynylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-(3,4-dichlorobenzyl)-2(1H)-pyridinone
Basic information
- CAS
477853-25-1- Standard SMILES
C#CCSc1nnc(-c2cccn(Cc3ccc(Cl)c(Cl)c3)c2=O)n1CC=C- InChIKey
STQSSSXXNSUDTI-UHFFFAOYSA-N- Molecular formula
- C20H16Cl2N4OS
- Average molar mass
- 431.3 g/mol
Names & identifiers
- Preferred name
- 3-[4-allyl-5-(2-propynylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-(3,4-dichlorobenzyl)-2(1H)-pyridinone
- IUPAC
- 1-[(3,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one
- English name
- 3-[4-Allyl-5-(2-propynylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-(3,4-dichlorobenzyl)-2(1H)-pyridinone
- Molecular formula
- C20H16Cl2N4OS
- Molecular weight
- 431.34
Names & synonyms
477853-25-13-[4-allyl-5-(2-propynylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-(3,4-dichlorobenzyl)-2(1H)-pyridinone1-[(3,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one1-[(3,4-dichlorophenyl)methyl]-3-[4-(prop-2-en-1-yl)-5-(prop-2-yn-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]-1,2-dihydropyridin-2-oneSCHEMBL4208559AKOS00507711311E-389S3-(4-Allyl-5-(prop-2-yn-1-ylthio)-4H-1,2,4-triazol-3-yl)-1-(3,4-dichlorobenzyl)pyridin-2(1H)-one2(1H)-Pyridinone, 1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-propen-1-yl)-5-(2-propyn-1-ylthio)-4H-1,2,4-triazol-3-yl]-
Database identifiers
- CAS
477853-25-1
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 76.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 704
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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