2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole

C8H11F3N2S — CID 70672393

IUPAC2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCC(CC)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11F3N2S/c1-3-5(4-2)6-12-13-7(14-6)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyPCXWAGOIFPRUIS-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.46
Rot. Bonds3

About 2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole

2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 70672393) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID70672393
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCC(CC)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11F3N2S/c1-3-5(4-2)6-12-13-7(14-6)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyPCXWAGOIFPRUIS-UHFFFAOYSA-N
XLogP3.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 70672393) is 2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole is CCC(CC)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is PCXWAGOIFPRUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c1-3-5(4-2)6-12-13-7(14-6)8(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of 2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 224.25 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 70672393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).