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

C18H15F3N4OS — CID 3658453

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCn1cnnc1SC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H15F3N4OS/c1-25-11-22-24-17(25)27-15(12-6-3-2-4-7-12)16(26)23-14-9-5-8-13(10-14)18(19,20)21/h2-11,15H,1H3,(H,23,26)
InChIKeyVBRXGEQYIKFMOO-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.31
Rot. Bonds5

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3658453) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID3658453
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCn1cnnc1SC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H15F3N4OS/c1-25-11-22-24-17(25)27-15(12-6-3-2-4-7-12)16(26)23-14-9-5-8-13(10-14)18(19,20)21/h2-11,15H,1H3,(H,23,26)
InChIKeyVBRXGEQYIKFMOO-UHFFFAOYSA-N
XLogP4.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 3658453) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is Cn1cnnc1SC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VBRXGEQYIKFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-25-11-22-24-17(25)27-15(12-6-3-2-4-7-12)16(26)23-14-9-5-8-13(10-14)18(19,20)21/h2-11,15H,1H3,(H,23,26).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 392.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3658453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).