2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole

C9H6F3N3OS — CID 2746577

IUPAC2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C9H6F3N3OS/c1-17-8-15-14-7(16-8)6-3-2-5(4-13-6)9(10,11)12/h2-4H,1H3
InChIKeyJQGSPWCLMMXFCX-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.87
Rot. Bonds2

About 2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole

2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole (PubChem CID 2746577) has the molecular formula C9H6F3N3OS and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole
PubChem CID2746577
Molecular FormulaC9H6F3N3OS
Molecular Weight261.23 g/mol
Exact Mass261.02
IUPAC Name2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C9H6F3N3OS/c1-17-8-15-14-7(16-8)6-3-2-5(4-13-6)9(10,11)12/h2-4H,1H3
InChIKeyJQGSPWCLMMXFCX-UHFFFAOYSA-N
XLogP2.87
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole (CID 2746577) is 2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole is CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1.
What is the InChIKey of 2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is JQGSPWCLMMXFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3OS/c1-17-8-15-14-7(16-8)6-3-2-5(4-13-6)9(10,11)12/h2-4H,1H3.
What are the key properties of 2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole?
2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 261.23 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2746577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).