2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole

C17H11F3N4O2S — CID 68663399

IUPAC2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccc3ncn(-c4cccc(OC(F)(F)F)c4)c3c2)o1
InChIInChI=1S/C17H11F3N4O2S/c1-27-16-23-22-15(25-16)10-5-6-13-14(7-10)24(9-21-13)11-3-2-4-12(8-11)26-17(18,19)20/h2-9H,1H3
InChIKeyZHBQINHUNOKZDD-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.70
Rot. Bonds4

About 2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole

2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole (PubChem CID 68663399) has the molecular formula C17H11F3N4O2S and a molecular weight of 392.36 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole
PubChem CID68663399
Molecular FormulaC17H11F3N4O2S
Molecular Weight392.36 g/mol
Exact Mass392.06
IUPAC Name2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccc3ncn(-c4cccc(OC(F)(F)F)c4)c3c2)o1
InChIInChI=1S/C17H11F3N4O2S/c1-27-16-23-22-15(25-16)10-5-6-13-14(7-10)24(9-21-13)11-3-2-4-12(8-11)26-17(18,19)20/h2-9H,1H3
InChIKeyZHBQINHUNOKZDD-UHFFFAOYSA-N
XLogP4.70
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole (CID 68663399) is 2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole is CSc1nnc(-c2ccc3ncn(-c4cccc(OC(F)(F)F)c4)c3c2)o1.
What is the InChIKey of 2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is ZHBQINHUNOKZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2S/c1-27-16-23-22-15(25-16)10-5-6-13-14(7-10)24(9-21-13)11-3-2-4-12(8-11)26-17(18,19)20/h2-9H,1H3.
What are the key properties of 2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 392.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 68663399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).