N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide

C25H21F3N4O2S — CID 26327747

IUPACN-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(-n2c(CNC(=O)c3ccccc3C(F)(F)F)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C25H21F3N4O2S/c1-34-19-13-11-18(12-14-19)32-22(30-31-24(32)35-16-17-7-3-2-4-8-17)15-29-23(33)20-9-5-6-10-21(20)25(26,27)28/h2-14H,15-16H2,1H3,(H,29,33)
InChIKeyQYMAKXKACVQXGZ-UHFFFAOYSA-N
MW498.53 g/mol
LogP5.52
Rot. Bonds8

About N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide

N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 26327747) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID26327747
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC NameN-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(-n2c(CNC(=O)c3ccccc3C(F)(F)F)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C25H21F3N4O2S/c1-34-19-13-11-18(12-14-19)32-22(30-31-24(32)35-16-17-7-3-2-4-8-17)15-29-23(33)20-9-5-6-10-21(20)25(26,27)28/h2-14H,15-16H2,1H3,(H,29,33)
InChIKeyQYMAKXKACVQXGZ-UHFFFAOYSA-N
XLogP5.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44914075
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942
N-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
CID 40826959
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44914305
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911130
(E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 42480423
N-[[5-ethylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 40826975
4-methoxy-N-[[5-(1-phenylethylsulfanyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914382
N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide
CID 26398942
N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 42433300

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 26327747) is N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is COc1ccc(-n2c(CNC(=O)c3ccccc3C(F)(F)F)nnc2SCc2ccccc2)cc1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is QYMAKXKACVQXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c1-34-19-13-11-18(12-14-19)32-22(30-31-24(32)35-16-17-7-3-2-4-8-17)15-29-23(33)20-9-5-6-10-21(20)25(26,27)28/h2-14H,15-16H2,1H3,(H,29,33).
What are the key properties of N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 498.53 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 26327747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).