5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol
Basic information
- CAS
3690-46-8- Standard SMILES
S=c1[nH]nc(-c2cccnc2)o1- InChIKey
QBLWWQDTKCIRSW-UHFFFAOYSA-N- Molecular formula
- C7H5N3OS
- Average molar mass
- 179.2 g/mol
- Monoisotopic mass
- 179.01533297
Names & identifiers
- Preferred name
- 5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol
- IUPAC
- 5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione
- English name
- 5-(3-Pyridinyl)-1,3,4-oxadiazole-2-thiol
- Molecular formula
- C7H5N3OS
- Molecular weight
- 179.2
Names & synonyms
5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiolRefChem:530022625-844-23690-46-85-(pyridin-3-yl)-1,3,4-oxadiazole-2-thiol5-(3-PYRIDINYL)-1,3,4-OXADIAZOLE-2-THIOL5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thioneMFCD001390805-(pyridin-3-yl)-1,3,4-oxadiazole-2(3H)-thione1,3,4-Oxadiazole-2-thiol, 5-(3-pyridinyl)-5-(3-pyridyl)-1,3,4-oxadiazole-2-thioneF1145-0006
Show more names
AKOS BC-1866ASISCHEM D13340RARECHEM BG FB 00515-PYRIDIN-3-YL-1,3,4-OXADIAZOLE-2-THIOL5-(3-pyridyl)-3H-1,3,4-oxadiazole-2-thione5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol 97%
F2135-0160SMSSF-00172115-(3-pyridyl)-1,3,4-oxadiazoline-2-thioneMLS000079994SCHEMBL3610426CHEMBL1276244SCHEMBL21144405SCHEMBL29810988
Database identifiers
- CAS
3690-46-8- PubChem CID
- 659750
- DTXSID
DTXSID60349760- ChEMBL
CHEMBL1276244- EC Number
- 625-844-2
- Nikkaji
- J1.833.596D
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 78.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 231 °C · 231 °C (dec.)
- Boiling point
- 274.9 · 274.9±32.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 6.09 · 6.09±0.12(Predicted)
- form
- solid
- InChI
- 1S/C7H5N3OS/c12-7-10-9-6(11-7)5-2-1-3-8-4-5/h1-4H,(H,10,12)
- InChIKey
- QBLWWQDTKCIRSW-UHFFFAOYSA-N
- SMILES
- Sc1nnc(o1)-c2cccnc2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
- target organs
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 22-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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