4-allyl-5-(4-isopropylphenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
669729-26-4- Standard SMILES
C=CCn1c(-c2ccc(C(C)C)cc2)n[nH]c1=S- InChIKey
PNTLJYXWEGOQAV-UHFFFAOYSA-N- Molecular formula
- C14H17N3S
- Average molar mass
- 259.37 g/mol
- Monoisotopic mass
- 259.11431873
Names & identifiers
- Preferred name
- 4-allyl-5-(4-isopropylphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(4-propan-2-ylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B018031
- Molecular formula
- C14H17N3S
- Molecular weight
- 259.37
Names & synonyms
4-allyl-5-(4-isopropylphenyl)-4H-1,2,4-triazole-3-thiol669729-26-4MFCD040587193-(4-propan-2-ylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione4-(prop-2-en-1-yl)-5-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol5-[4-(propan-2-yl)phenyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiolDTXSID00393626ALBB-003338BBL017411STK446297AKOS003330497VS-06136
Show more names
CHEMBRDG-BB 3018031ART-CHEM-BB B0180314-allyl-5-(4-isopropylphenyl)-2H-1,2,4-triazole-3-thione5-(4-propan-2-ylphenyl)-4-prop-2-enyl-2H-1,2,4-triazole-3-thione4-allyl-5-(4-isopropylphenyl)-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-[4-(1-methylethyl)phenyl]-4-(2-propen-1-yl)-
ST50849148H22733F3077334-allyl-3-(4-isopropylphenyl)-1H-1,2,4-triazole-5-thione5-[4-(methylethyl)phenyl]-4-prop-2-enyl-1,2,4-triazole-3-thiol5-[4-(Propan-2-yl)phenyl]-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
669729-26-4- PubChem CID
- 3559092
- DTXSID
DTXSID00393626
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 354
Physicochemical properties
- 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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