Basic information
- CAS
64013-53-2- Standard SMILES
Cc1cccc(C)c1OCc1n[nH]c(=S)n1-c1ccccc1- InChIKey
LWXUOBXLPCBGRG-UHFFFAOYSA-N- Molecular formula
- C17H17N3OS
- Average molar mass
- 311.4 g/mol
- Monoisotopic mass
- 311.10923335
Names & identifiers
- Preferred name
- 5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
- English name
- 5-[(2,6-DIMETHYLPHENOXY)METHYL]-4-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL
- Molecular formula
- C17H17N3OS
- Molecular weight
- 311.4
Names & synonyms
64013-53-25-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol5-((2,6-Dimethylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione5-(2,6-dimethylphenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiolNSC326174MLS000662135CHEMBL1564273DTXSID50359651HMS2669B16PCA01353STK139556
Show more names
3H-1,2,4-Triazole-3-thione, 5-[(2,6-dimethylphenoxy)methyl]-2,4-dihydro-4-phenyl-
AKOS000283269NSC-326174SMR000294036DB-358721EN300-08755Z562767925-[(2,6-Dimethylphenoxy)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
64013-53-2- PubChem CID
- 978233
- DTXSID
DTXSID50359651- ChEMBL
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 424
Experimental & physicochemical properties
Solubility5.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 433.5 · 433.5±47.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 4.89 · 4.89±0.20(Predicted)
Chemistry & industry
Suppliers6 total
Ryan Scientific, Inc.[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
ENAMINE-CHI[email protected]
VITAS-BB—
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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