Basic information
- CAS
18199-82-1- Standard SMILES
O=C(O)CSc1nnc(-c2ccncc2)n1-c1ccccc1- InChIKey
FAJKCZYJDWBWAP-UHFFFAOYSA-N- Molecular formula
- C15H12N4O2S
- Average molar mass
- 312.3 g/mol
- Monoisotopic mass
- 312.06809681
Names & identifiers
- Preferred name
- 2-{[4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
- IUPAC
- 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Names & synonyms
18199-82-12-{[4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid2-((4-Phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid2-(4-phenyl-5-(4-pyridyl)-1,2,4-triazol-3-ylthio)acetic acidIFLab1_004034(4-Phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acidHMS1423H08TAA19982SBB040585STK795920AKOS000268772
Show more names
CCG-134869CS-0222238EU-0076930ST50213976EN300-110692G23701AF-399/14425008SR-01000481324
Database identifiers
- CAS
18199-82-1- PubChem CID
- 719331
- EC Number
- 172-247-3
- Nikkaji
- J508.890I
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 373
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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