2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C18H13F3N4O2S — CID 44590463

IUPAC2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N4O2S/c1-26-15-5-2-10(6-13(15)18(19,20)21)9-28-17-25-24-16(27-17)11-3-4-14-12(7-11)8-22-23-14/h2-8H,9H2,1H3,(H,22,23)
InChIKeyDINKVMYYWYPQFX-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.93
Rot. Bonds5

About 2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 44590463) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID44590463
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC Name2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N4O2S/c1-26-15-5-2-10(6-13(15)18(19,20)21)9-28-17-25-24-16(27-17)11-3-4-14-12(7-11)8-22-23-14/h2-8H,9H2,1H3,(H,22,23)
InChIKeyDINKVMYYWYPQFX-UHFFFAOYSA-N
XLogP4.93
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 44590463) is 2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(CSc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1C(F)(F)F.
What is the InChIKey of 2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is DINKVMYYWYPQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c1-26-15-5-2-10(6-13(15)18(19,20)21)9-28-17-25-24-16(27-17)11-3-4-14-12(7-11)8-22-23-14/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 406.39 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 44590463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).