4-allyl-5-(5-chloro-2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
369396-84-9- Standard SMILES
C=CCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S- InChIKey
LXQKOJKJTSRPSW-UHFFFAOYSA-N- Molecular formula
- C12H12ClN3OS
- Average molar mass
- 281.76 g/mol
- Monoisotopic mass
- 281.0389609
Names & identifiers
- Preferred name
- 4-allyl-5-(5-chloro-2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B017988
- Molecular formula
- C12H12ClN3OS
- Molecular weight
- 281.76
Names & synonyms
369396-84-94-allyl-5-(5-chloro-2-methoxyphenyl)-4H-1,2,4-triazole-3-thiolMFCD03804138MLS0005340323-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione5-(5-chloro-2-methoxyphenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneSMR0001414685-(5-chloro-2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol4-allyl-3-(5-chloro-2-methoxy-phenyl)-1H-1,2,4-triazole-5-thione4-allyl-5-(5-chloro-2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thionecid_701684CHEMBL1489863
Show more names
EU-0046004MFCD038041IVK/1418042ZINC00082900ART-CHEM-BB B017988CHEMBRDG-BB 3017988
BDBM47179DTXSID90351492HMS2311F12ALBB-003287BBL017166STK059213STK441841AKOS001671608
Database identifiers
- CAS
369396-84-9- PubChem CID
- 701684
- DTXSID
DTXSID90351492- ChEMBL
CHEMBL1489863
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 374
Physicochemical properties
- Boiling point
- 383.6 · 383.6±52.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 7.66 · 7.66±0.20(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
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Compound notes
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