4-allyl-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
322412-27-1- Standard SMILES
C=CCn1c(-c2cccc(C)c2)n[nH]c1=S- InChIKey
AGGUEVUAPLNPMU-UHFFFAOYSA-N- Molecular formula
- C12H13N3S
- Average molar mass
- 231.32 g/mol
- Monoisotopic mass
- 231.0830186
Names & identifiers
- Preferred name
- 4-allyl-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(3-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
- English name
- 4-Allyl-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C12H13N3S
- Molecular weight
- 231.32
Names & synonyms
322412-27-14-allyl-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiolDTXSID20354234RefChem:289686DTXCID103052955-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiolMFCD006185844-Allyl-5-(m-tolyl)-4H-1,2,4-triazole-3-thiol3-(3-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thiol5469-09-0SCHEMBL4212359
Show more names
EU-0067852ZERO/006560ZINC00617622ZINC00244518BAS 00539321AG-690/36491036AKOS BBS-00003309CHEMBRDG-BB 3003321
ALBB-003266BBL013341SBB009840STK197868AKOS000100198AKOS000348044ST060157VS-03766
Database identifiers
- CAS
322412-27-1- PubChem CID
- 767149
- DTXSID
DTXSID20354234
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 324
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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