Basic information
- CAS
333786-74-6- Standard SMILES
Cn1c(SCCC(=O)O)nnc1-c1cccnc1- InChIKey
HALAQBMWVIUCDV-UHFFFAOYSA-N- Molecular formula
- C11H12N4O2S
- Average molar mass
- 264.31 g/mol
- Monoisotopic mass
- 264.06809681
Names & identifiers
- Preferred name
- 3-{[4-Methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL]thio}propanoic acid
- IUPAC
- 3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
- English name
- CHEMBRDG-BB 7988698
- Molecular formula
- C11H12N4O2S
- Molecular weight
- 264.3
Names & synonyms
333786-74-63-{[4-METHYL-5-(3-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]THIO}PROPANOIC ACID3-((4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)propanoic acid3-([4-Methyl-5-(3-pyridinyl)-4h-1,2,4-triazol-3-yl]thio)propanoic acidMFCD025729873-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid3-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acidCBKinase1_011946CBKinase1_024346F1743-0033SCHEMBL18556527DTXSID80357701
Show more names
CHEMBRDG-BB 7988698Propanoic acid, 3-[[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-3-{[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}propanoic acid(SALTDATA: FREE)
STK807731AKOS000809935AT12214SDCCGMLS-0065665.P001BS-37652DB-193825CS-0323501ST50777184
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Boiling point
- 552 · 552.0±60.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 4.07 · 4.07±0.10(Predicted)
Chemistry & industry
Suppliers1 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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