2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

C24H20F3N5O2S — CID 41220486

IUPAC2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)NCc2ccccc2OC(F)(F)F)nnc1-c1cccnc1
InChIInChI=1S/C24H20F3N5O2S/c1-16-7-2-4-10-19(16)32-22(18-9-6-12-28-13-18)30-31-23(32)35-15-21(33)29-14-17-8-3-5-11-20(17)34-24(25,26)27/h2-13H,14-15H2,1H3,(H,29,33)
InChIKeyMLOLCMITUSCKGM-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.94
Rot. Bonds8

About 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 41220486) has the molecular formula C24H20F3N5O2S and a molecular weight of 499.52 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID41220486
Molecular FormulaC24H20F3N5O2S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC Name2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)NCc2ccccc2OC(F)(F)F)nnc1-c1cccnc1
InChIInChI=1S/C24H20F3N5O2S/c1-16-7-2-4-10-19(16)32-22(18-9-6-12-28-13-18)30-31-23(32)35-15-21(33)29-14-17-8-3-5-11-20(17)34-24(25,26)27/h2-13H,14-15H2,1H3,(H,29,33)
InChIKeyMLOLCMITUSCKGM-UHFFFAOYSA-N
XLogP4.94
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methylbutyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2604325
N-(3,4-dimethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534113
2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3214555
N-[(2-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27941362
N-(dicyclopropylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30982915
methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1431748
2-[[4-(2,3-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 3212529
N-(naphthalen-1-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112816203
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55465992
N-(3-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534098
N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55863568
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (CID 41220486) is 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is Cc1ccccc1-n1c(SCC(=O)NCc2ccccc2OC(F)(F)F)nnc1-c1cccnc1.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is MLOLCMITUSCKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2S/c1-16-7-2-4-10-19(16)32-22(18-9-6-12-28-13-18)30-31-23(32)35-15-21(33)29-14-17-8-3-5-11-20(17)34-24(25,26)27/h2-13H,14-15H2,1H3,(H,29,33).
What are the key properties of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 499.52 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 41220486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).