Basic information
- CAS
603981-94-8- Standard SMILES
CCCn1c(C(C)C)n[nH]c1=S- InChIKey
AYYGMEIWTNMKBY-UHFFFAOYSA-N- Molecular formula
- C8H15N3S
- Average molar mass
- 185.29 g/mol
- Monoisotopic mass
- 185.09866866
Names & identifiers
- Preferred name
- 5-isopropyl-4-propyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-propan-2-yl-4-propyl-1H-1,2,4-triazole-5-thione
- English name
- 5-Isopropyl-4-propyl-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C8H15N3S
- Molecular weight
- 185.29
Names & synonyms
5-isopropyl-4-propyl-4H-1,2,4-triazole-3-thiol603981-94-8DTXSID50357632RefChem:303593DTXCID50308689MFCD034234133-propan-2-yl-4-propyl-1H-1,2,4-triazole-5-thione5-(propan-2-yl)-4-propyl-4H-1,2,4-triazole-3-thiolMLS0006782415-Isopropyl-4-propyl-4H-[1,2,4]triazole-3-thiolSMR0002853933-isopropyl-4-propyl-1H-1,2,4-triazole-5-thione
Show more names
SBB009379ZINC00410414BAS 059888525-isopropyl-4-propyl-2H-1,2,4-triazole-3-thione5-propan-2-yl-4-propyl-2H-1,2,4-triazole-3-thione3-propan-2-yl-4-propyl-1~{H}-1,2,4-triazole-5-thione5-isopropyl-4-propyl-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)
cid_855142CHEMBL1464897BDBM51982HMS2773G03ALBB-003157BBL017184STK441891AKOS000669678
Database identifiers
- CAS
603981-94-8- PubChem CID
- 855142
- DTXSID
DTXSID50357632- ChEMBL
CHEMBL1464897
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 210
Experimental & physicochemical properties
Solubility18 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 228.9 · 228.9±23.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 9.09 · 9.09±0.20(Predicted)
- Appearance
- White to off-white Solid
Chemistry & industry
Suppliers2 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
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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