Basic information
- CAS
588687-36-9- Standard SMILES
Cn1c(-c2csc3c2CCCC3)n[nH]c1=S- InChIKey
HGDUMJUNVVQPLT-UHFFFAOYSA-N- Molecular formula
- C11H13N3S2
- Average molar mass
- 251.4 g/mol
- Monoisotopic mass
- 251.05508977
Names & identifiers
- Preferred name
- 2,4-Dihydro-4-methyl-5-(4,5,6,7-tetrahydrobenzo(b)thien-3-yl)-3H-1,2,4-triazole-3-thione
- IUPAC
- 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
- English name
- 4-Methyl-5-(4,5,6,7-tetrahydro-1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C11H13N3S2
- Molecular weight
- 251.37
Names & synonyms
588687-36-92,4-Dihydro-4-methyl-5-(4,5,6,7-tetrahydrobenzo[b]thien-3-yl)-3H-1,2,4-triazole-3-thione2,4-Dihydro-4-methyl-5-(4,5,6,7-tetrahydrobenzo(b)thien-3-yl)-3H-1,2,4-triazole-3-thioneRefChem:2464594-methyl-5-(4,5,6,7-tetrahydro-1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol4-Methyl-5-(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)-4H-1,2,4-triazole-3-thiol4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thioneMFCD034234414-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole-3-thiolDTXSID901123909ALBB-003191BBL016752
Show more names
IVK/12670114-methyl-5-(4,5,6,7-tetrahydrobenzothiophen-3-yl)-2H-1,2,4-triazole-3-thione4-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2H-1,2,4-triazole-3-thione3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(4,5,6,7-tetrahydrobenzo[b]thien-3-yl)-
STK434053AKOS003294739VS-05536CS-0322863ST50842338H226184-methyl-3-(4,5,6,7-tetrahydrobenzothiophen-3-yl)-1H-1,2,4-triazole-5-thione4-methyl-5-(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)-1,2,4-triazole-3-thiol
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 88 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 342
Physicochemical properties
- Boiling point
- 379.3 · 379.3±52.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 8.93 · 8.93±0.20(Predicted)
Chemistry & industry
Suppliers5 total
COMBI-BLOCKS[email protected]
常州欣特科化工有限公司-
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]
MATRIX[email protected]
Related reactions
0 records
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Compound notes
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