3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole

C13H15F3N6S — CID 122142874

IUPAC3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C13H15F3N6S/c1-2-10-19-12(23-20-10)22-7-5-21(6-8-22)11-17-4-3-9(18-11)13(14,15)16/h3-4H,2,5-8H2,1H3
InChIKeyNNTGWDWWXYYTLM-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.24
Rot. Bonds3

About 3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole

3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 122142874) has the molecular formula C13H15F3N6S and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID122142874
Molecular FormulaC13H15F3N6S
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C13H15F3N6S/c1-2-10-19-12(23-20-10)22-7-5-21(6-8-22)11-17-4-3-9(18-11)13(14,15)16/h3-4H,2,5-8H2,1H3
InChIKeyNNTGWDWWXYYTLM-UHFFFAOYSA-N
XLogP2.24
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole (CID 122142874) is 3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is NNTGWDWWXYYTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6S/c1-2-10-19-12(23-20-10)22-7-5-21(6-8-22)11-17-4-3-9(18-11)13(14,15)16/h3-4H,2,5-8H2,1H3.
What are the key properties of 3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 344.37 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 122142874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).