2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole

C13H13F3N4OS — CID 1479561

IUPAC2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole
SMILESCn1nc(C(F)(F)F)c2cc(-c3nnc(C(C)(C)C)o3)sc21
InChIInChI=1S/C13H13F3N4OS/c1-12(2,3)11-18-17-9(21-11)7-5-6-8(13(14,15)16)19-20(4)10(6)22-7/h5H,1-4H3
InChIKeyHUEGORWPOHKSFJ-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.00
Rot. Bonds1

About 2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole

2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole (PubChem CID 1479561) has the molecular formula C13H13F3N4OS and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole
PubChem CID1479561
Molecular FormulaC13H13F3N4OS
Molecular Weight330.34 g/mol
Exact Mass330.08
IUPAC Name2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole
SMILESCn1nc(C(F)(F)F)c2cc(-c3nnc(C(C)(C)C)o3)sc21
InChIInChI=1S/C13H13F3N4OS/c1-12(2,3)11-18-17-9(21-11)7-5-6-8(13(14,15)16)19-20(4)10(6)22-7/h5H,1-4H3
InChIKeyHUEGORWPOHKSFJ-UHFFFAOYSA-N
XLogP4.00
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole (CID 1479561) is 2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole is Cn1nc(C(F)(F)F)c2cc(-c3nnc(C(C)(C)C)o3)sc21.
What is the InChIKey of 2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is HUEGORWPOHKSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS/c1-12(2,3)11-18-17-9(21-11)7-5-6-8(13(14,15)16)19-20(4)10(6)22-7/h5H,1-4H3.
What are the key properties of 2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole?
2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 330.34 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 1479561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).