N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide

C21H22F3N5OS — CID 42433300

IUPACN-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCC(C)Cn1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCc1ccncc1
InChIInChI=1S/C21H22F3N5OS/c1-14(2)12-29-18(27-28-20(29)31-13-15-7-9-25-10-8-15)11-26-19(30)16-5-3-4-6-17(16)21(22,23)24/h3-10,14H,11-13H2,1-2H3,(H,26,30)
InChIKeyDOVFFKPHEOHLIZ-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.57
Rot. Bonds8

About N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide

N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 42433300) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID42433300
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC NameN-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCC(C)Cn1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCc1ccncc1
InChIInChI=1S/C21H22F3N5OS/c1-14(2)12-29-18(27-28-20(29)31-13-15-7-9-25-10-8-15)11-26-19(30)16-5-3-4-6-17(16)21(22,23)24/h3-10,14H,11-13H2,1-2H3,(H,26,30)
InChIKeyDOVFFKPHEOHLIZ-UHFFFAOYSA-N
XLogP4.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26400126
4-methoxy-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26358951
4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 25327658
9-methyl-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]carbazole-3-carboxamide
CID 42277225
3-(4-methylphenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 26362324
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]-2-(trifluoromethyl)benzamide
CID 26327747
(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 42170871
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide
CID 26400669
3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26363042
N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
CID 56826347
N-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
CID 40826959

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 42433300) is N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is CC(C)Cn1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCc1ccncc1.
What is the InChIKey of N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is DOVFFKPHEOHLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-14(2)12-29-18(27-28-20(29)31-13-15-7-9-25-10-8-15)11-26-19(30)16-5-3-4-6-17(16)21(22,23)24/h3-10,14H,11-13H2,1-2H3,(H,26,30).
What are the key properties of N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 449.50 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 42433300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).