Basic information
- CAS
88614-18-0- Standard SMILES
C=CCn1c(-c2ccc(OC)cc2)n[nH]c1=S- InChIKey
MVQQXNAKPPUALI-UHFFFAOYSA-N- Molecular formula
- C12H13N3OS
- Average molar mass
- 247.32 g/mol
- Monoisotopic mass
- 247.07793322
Names & identifiers
- Preferred name
- 4-allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
- English name
- 4-ALLYL-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
- Molecular formula
- C12H13N3OS
- Molecular weight
- 247.32
Names & synonyms
4-allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol88614-18-0DTXSID40354135RefChem:289690DTXCID903051975-(4-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiolMFCD011640173-(4-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thiol5-(4-methoxyphenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneCBMicro_009793SCHEMBL31375323
Show more names
AKOS BBS-00003325CHEMBRDG-BB 5731588TIMTEC-BB SBB009837RARECHEM BG FB 00744-ALLYL-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-3-YL HYDROSULFIDE3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(4-methoxyphenyl)-4-(2-propen-1-yl)-
ALBB-003278SMSF0010473SBB009837STK199529STK843436AKOS000100193AKOS000273969CB12635
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Boiling point
- 341.6 · 341.6±52.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 7.99 · 7.99±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.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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