2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide

C15H16F3N3OS — CID 71808025

IUPAC2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
SMILESO=C(CSCc1ccccc1)NCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C15H16F3N3OS/c16-15(17,18)13-6-8-21(20-13)9-7-19-14(22)11-23-10-12-4-2-1-3-5-12/h1-6,8H,7,9-11H2,(H,19,22)
InChIKeyUGDIXLZYWSWFMU-UHFFFAOYSA-N
MW343.37 g/mol
LogP2.95
Rot. Bonds7

About 2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide

2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide (PubChem CID 71808025) has the molecular formula C15H16F3N3OS and a molecular weight of 343.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
PubChem CID71808025
Molecular FormulaC15H16F3N3OS
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC Name2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
SMILESO=C(CSCc1ccccc1)NCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C15H16F3N3OS/c16-15(17,18)13-6-8-21(20-13)9-7-19-14(22)11-23-10-12-4-2-1-3-5-12/h1-6,8H,7,9-11H2,(H,19,22)
InChIKeyUGDIXLZYWSWFMU-UHFFFAOYSA-N
XLogP2.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide (CID 71808025) is 2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide is O=C(CSCc1ccccc1)NCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?
The InChIKey is UGDIXLZYWSWFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3OS/c16-15(17,18)13-6-8-21(20-13)9-7-19-14(22)11-23-10-12-4-2-1-3-5-12/h1-6,8H,7,9-11H2,(H,19,22).
What are the key properties of 2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?
2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide has a molecular weight of 343.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 71808025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).