4-Allyl-5-(2,6-dihydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Basic information
- CAS
29213-05-6- Standard SMILES
C=CCn1c(-c2c(O)cccc2O)n[nH]c1=S- InChIKey
PRSZKBOCXPFMMP-UHFFFAOYSA-N- Molecular formula
- C11H11N3O2S
- Average molar mass
- 249.29 g/mol
- Monoisotopic mass
- 249.05719778
Names & identifiers
- Preferred name
- 4-Allyl-5-(2,6-dihydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
- IUPAC
- 3-(2,6-dihydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
- English name
- 4-allyl-5-(2,6-dihydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
- Molecular formula
- C11H11N3O2S
- Molecular weight
- 249.28894
Names & synonyms
29213-05-6EINECS 249-513-34-Allyl-5-(2,6-dihydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thionePRSZKBOCXPFMMP-UHFFFAOYSA-NDTXSID301134031NS000505815-(2,6-Dihydroxyphenyl)-2,4-dihydro-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione5-(2,6-Dihydroxyphenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione5-(2,6-Dihydroxyphenyl)-2,4-dihydro-4-(2-propenyl)-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
29213-05-6- PubChem CID
- 3035342
- DTXSID
DTXSID301134031- EC Number
- 249-513-3
- Nikkaji
- J250.801J
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 349
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Compound notes
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