4-((4-Isopropylbenzylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
497823-94-6- Standard SMILES
CC(C)c1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1- InChIKey
DPVPIXBMDNZJAR-YBFXNURJSA-N- Molecular formula
- C17H17N5S
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.12046674
Names & identifiers
- Preferred name
- 4-((4-Isopropylbenzylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
- English name
- SALOR-INT L467928-1EA
- Molecular formula
- C17H17N5S
- Molecular weight
- 323.42
Names & synonyms
497823-94-64-((4-ISOPROPYLBENZYLIDENE)AMINO)-5-(2-PYRIDINYL)-4H-1,2,4-TRIAZOLE-3-THIOLRefChem:509506655-714-04-((4-Isopropylbenzylidene)amino)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiolSTL308022AKOS002175530ST50058709(E)-4-((4-isopropylbenzylidene)amino)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol4-{(1E)-2-[4-(methylethyl)phenyl]-1-azavinyl}-5-(2-pyridyl)-1,2,4-triazole-3-t hiol4-({(E)-[4-(propan-2-yl)phenyl]methylidene}amino)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiolSALOR-INT L467928-1EA
Show more names
4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-[[[4-(1-methylethyl)phenyl]methylene]amino]-5-(2-pyridinyl)-
Database identifiers
- CAS
497823-94-6- PubChem CID
- 6859367
- EC Number
- 655-714-0
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 85 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 479
Physicochemical properties
- Boiling point
- 450.3 · 450.3±47.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 7.85 · 7.85±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H302-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H302-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
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Related reactions
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Compound notes
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