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

C21H20F3N5O3S — CID 1252753

IUPAC2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C21H20F3N5O3S/c1-29-17(11-18(30)25-14-7-5-6-13(10-14)21(22,23)24)27-28-20(29)33-12-19(31)26-15-8-3-4-9-16(15)32-2/h3-10H,11-12H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyRIFQRWAVAAFJCC-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.75
Rot. Bonds8

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

2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1252753) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1252753
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C21H20F3N5O3S/c1-29-17(11-18(30)25-14-7-5-6-13(10-14)21(22,23)24)27-28-20(29)33-12-19(31)26-15-8-3-4-9-16(15)32-2/h3-10H,11-12H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyRIFQRWAVAAFJCC-UHFFFAOYSA-N
XLogP3.75
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1252753) is 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C.
What is the InChIKey of 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RIFQRWAVAAFJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-29-17(11-18(30)25-14-7-5-6-13(10-14)21(22,23)24)27-28-20(29)33-12-19(31)26-15-8-3-4-9-16(15)32-2/h3-10H,11-12H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 479.48 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1252753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).