2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C12H12F3N5O2S — CID 123308017

IUPAC2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nnc1-c1ccnc(OC(F)(F)F)c1
InChIInChI=1S/C12H12F3N5O2S/c1-2-20-10(18-19-11(20)23-6-8(16)21)7-3-4-17-9(5-7)22-12(13,14)15/h3-5H,2,6H2,1H3,(H2,16,21)
InChIKeyYZOWYPPVTYONSF-UHFFFAOYSA-N
MW347.32 g/mol
LogP1.84
Rot. Bonds6

About 2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 123308017) has the molecular formula C12H12F3N5O2S and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID123308017
Molecular FormulaC12H12F3N5O2S
Molecular Weight347.32 g/mol
Exact Mass347.07
IUPAC Name2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nnc1-c1ccnc(OC(F)(F)F)c1
InChIInChI=1S/C12H12F3N5O2S/c1-2-20-10(18-19-11(20)23-6-8(16)21)7-3-4-17-9(5-7)22-12(13,14)15/h3-5H,2,6H2,1H3,(H2,16,21)
InChIKeyYZOWYPPVTYONSF-UHFFFAOYSA-N
XLogP1.84
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 123308017) is 2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(N)=O)nnc1-c1ccnc(OC(F)(F)F)c1.
What is the InChIKey of 2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YZOWYPPVTYONSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O2S/c1-2-20-10(18-19-11(20)23-6-8(16)21)7-3-4-17-9(5-7)22-12(13,14)15/h3-5H,2,6H2,1H3,(H2,16,21).
What are the key properties of 2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 347.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[2-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 123308017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).