2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

C21H17F3N6OS2 — CID 16649571

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESNn1c(SCC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)nnc1-c1ccccc1
InChIInChI=1S/C21H17F3N6OS2/c22-21(23,24)15-8-4-5-13(9-15)10-16-11-26-19(33-16)27-17(31)12-32-20-29-28-18(30(20)25)14-6-2-1-3-7-14/h1-9,11H,10,12,25H2,(H,26,27,31)
InChIKeyPLRFILLJGFLARY-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.46
Rot. Bonds7

About 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 16649571) has the molecular formula C21H17F3N6OS2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID16649571
Molecular FormulaC21H17F3N6OS2
Molecular Weight490.54 g/mol
Exact Mass490.09
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESNn1c(SCC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)nnc1-c1ccccc1
InChIInChI=1S/C21H17F3N6OS2/c22-21(23,24)15-8-4-5-13(9-15)10-16-11-26-19(33-16)27-17(31)12-32-20-29-28-18(30(20)25)14-6-2-1-3-7-14/h1-9,11H,10,12,25H2,(H,26,27,31)
InChIKeyPLRFILLJGFLARY-UHFFFAOYSA-N
XLogP4.46
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (CID 16649571) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is Nn1c(SCC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is PLRFILLJGFLARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6OS2/c22-21(23,24)15-8-4-5-13(9-15)10-16-11-26-19(33-16)27-17(31)12-32-20-29-28-18(30(20)25)14-6-2-1-3-7-14/h1-9,11H,10,12,25H2,(H,26,27,31).
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 490.54 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 16649571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).