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

C25H20ClF3N4OS — CID 16508928

IUPAC2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C25H20ClF3N4OS/c1-15-11-12-16(2)21(13-15)33-23(17-7-3-5-9-19(17)26)31-32-24(33)35-14-22(34)30-20-10-6-4-8-18(20)25(27,28)29/h3-13H,14H2,1-2H3,(H,30,34)
InChIKeyYZSHDKJMFWVOSC-UHFFFAOYSA-N
MW516.98 g/mol
LogP6.95
Rot. Bonds6

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

2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 16508928) has the molecular formula C25H20ClF3N4OS and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID16508928
Molecular FormulaC25H20ClF3N4OS
Molecular Weight516.98 g/mol
Exact Mass516.10
IUPAC Name2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C25H20ClF3N4OS/c1-15-11-12-16(2)21(13-15)33-23(17-7-3-5-9-19(17)26)31-32-24(33)35-14-22(34)30-20-10-6-4-8-18(20)25(27,28)29/h3-13H,14H2,1-2H3,(H,30,34)
InChIKeyYZSHDKJMFWVOSC-UHFFFAOYSA-N
XLogP6.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.98
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508908
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16508895
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 3524573
N-(3-chloro-2-methylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3911167
2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5004368
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2462182
2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21371410
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508915
N-(5-chloro-2-methylphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5095562
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2193891
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55338588
2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 4216020

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 16508928) is 2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2Cl)c1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YZSHDKJMFWVOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4OS/c1-15-11-12-16(2)21(13-15)33-23(17-7-3-5-9-19(17)26)31-32-24(33)35-14-22(34)30-20-10-6-4-8-18(20)25(27,28)29/h3-13H,14H2,1-2H3,(H,30,34).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 516.98 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16508928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).