3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole

C9H12F3N3S — CID 58792112

IUPAC3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C9H12F3N3S/c1-6-13-8(16-14-6)15-4-2-3-7(5-15)9(10,11)12/h7H,2-5H2,1H3
InChIKeyNDJVUOIZKVBESJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.63
Rot. Bonds1

About 3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole

3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 58792112) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID58792112
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C9H12F3N3S/c1-6-13-8(16-14-6)15-4-2-3-7(5-15)9(10,11)12/h7H,2-5H2,1H3
InChIKeyNDJVUOIZKVBESJ-UHFFFAOYSA-N
XLogP2.63
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole (CID 58792112) is 3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole is Cc1nsc(N2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of 3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is NDJVUOIZKVBESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-6-13-8(16-14-6)15-4-2-3-7(5-15)9(10,11)12/h7H,2-5H2,1H3.
What are the key properties of 3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 251.28 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 58792112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).