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

C20H19F3N4OS — CID 16761422

IUPAC2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H19F3N4OS/c1-12-6-4-9-17(13(12)2)27-14(3)25-26-19(27)29-11-18(28)24-16-8-5-7-15(10-16)20(21,22)23/h4-10H,11H2,1-3H3,(H,24,28)
InChIKeyZCUIZCRXPJRJEY-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.94
Rot. Bonds5

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

2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 16761422) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID16761422
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H19F3N4OS/c1-12-6-4-9-17(13(12)2)27-14(3)25-26-19(27)29-11-18(28)24-16-8-5-7-15(10-16)20(21,22)23/h4-10H,11H2,1-3H3,(H,24,28)
InChIKeyZCUIZCRXPJRJEY-UHFFFAOYSA-N
XLogP4.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126114991
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19729851
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 26643443
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1156943
2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2193020
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4320054
2-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126103323
2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2206486
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8805926
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5123778
2-[3-(2,3-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50926478

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 16761422) is 2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZCUIZCRXPJRJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c1-12-6-4-9-17(13(12)2)27-14(3)25-26-19(27)29-11-18(28)24-16-8-5-7-15(10-16)20(21,22)23/h4-10H,11H2,1-3H3,(H,24,28).
What are the key properties of 2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 420.46 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16761422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).