Basic information
- CAS
39751-84-3- Standard SMILES
S=c1nc(-c2ccccc2Br)[nH][nH]1- InChIKey
SVLYSRWJOIGDAY-UHFFFAOYSA-N- Molecular formula
- C8H6BrN3S
- Average molar mass
- 256.12 g/mol
- Monoisotopic mass
- 254.94658
Names & identifiers
- Preferred name
- 5-(2-Bromo-phenyl)-4H-[1,2,4]triazole-3-thiol
- IUPAC
- 5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
- English name
- 5-(2-Bromo-phenyl)-4H-[1,2,4]triazole-3-thiol
- Molecular formula
- C8H6BrN3S
- Molecular weight
- 256.12
Names & synonyms
39751-84-35-(2-Bromo-phenyl)-4H-[1,2,4]triazole-3-thiol5-(2-bromophenyl)-4H-1,2,4-triazole-3-thiol5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thioneMFCD00617773CHEMBL14474705-(2-bromophenyl)-1H-1,2,4-triazole-3-thiolMLS-0085496.00015-(2-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneMLS000526180cid_820004SCHEMBL10100721
Show more names
3H-1,2,4-Triazole-3-thione, 5-(2-bromophenyl)-1,2-dihydro-
BDBM46605DTXSID903561495-(2-bromophenyl)-2,3-dihydro-1H-1,2,4-triazole-3-thioneHMS2500A09KUC104347NBDBM50569308KSC-10-48STK744332
Database identifiers
- CAS
39751-84-3- PubChem CID
- 820004
- DTXSID
DTXSID90356149- ChEMBL
CHEMBL1447470
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Melting point
- 258 °C · 258 °C(Solv: ethanol (64-17-5))
- Boiling point
- 325.6 · 325.6±44.0 °C(Predicted)
- Density
- 1.83 · 1.83±0.1 g/cm3(Predicted)
- pka
- 8.02 · 8.02±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers9 total
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
武汉德拜技术有限公司18086626237 18086626237 · [email protected]
天津凯利奇生物科技有限公司15076683720 · [email protected]
南京诺希生物科技有限公司025-85767923 18512596075 · [email protected]
苏州孚伊洛生物科技有限公司0512-87819718 18912655635 · [email protected]
徐州砥研医药科技有限公司0516-0516-88997009 18651776937 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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