4-ethyl-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
667414-47-3- Standard SMILES
CCn1c(COc2ccc(C(C)C)cc2)n[nH]c1=S- InChIKey
YXDDNIGKDWZYAY-UHFFFAOYSA-N- Molecular formula
- C14H19N3OS
- Average molar mass
- 277.39 g/mol
- Monoisotopic mass
- 277.12488341
Names & identifiers
- Preferred name
- 4-ethyl-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-ethyl-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B018102
- Molecular formula
- C14H19N3OS
- Molecular weight
- 277.39
Names & synonyms
667414-47-34-ethyl-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazole-3-thiolMFCD040547274-Ethyl-5-((4-isopropylphenoxy)methyl)-4H-1,2,4-triazole-3-thiol4-ethyl-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione4-ethyl-5-{[4-(propan-2-yl)phenoxy]methyl}-4H-1,2,4-triazole-3-thiol7751AEDTXSID90359579ALBB-003420BBL014069STK411842AKOS000608270
Show more names
CHEMBRDG-BB 3018102ART-CHEM-BB B018102TIMTEC-BB SBB0094494-ethyl-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-[[4-(1-methylethyl)phenoxy]methyl]-
ST089866VS-04158H22804F3077704-ethyl-3-[(4-isopropylphenoxy)methyl]-1H-1,2,4-triazole-5-thione4-ethyl-5-{[4-(methylethyl)phenoxy]methyl}-1,2,4-triazole-3-thiol4-Ethyl-5-{[4-(propan-2-yl)phenoxy]methyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
667414-47-3- PubChem CID
- 973031
- DTXSID
DTXSID90359579
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 349
Physicochemical properties
- Boiling point
- 377.4 · 377.4±52.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 8.23 · 8.23±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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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