4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

C21H21F3N4O2S — CID 3398347

IUPAC4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SC(C)C)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3N4O2S/c1-13(2)31-20-27-26-18(12-25-19(29)14-4-10-17(30-3)11-5-14)28(20)16-8-6-15(7-9-16)21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,29)
InChIKeyYYMKVAHKTXNPNG-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.73
Rot. Bonds7

About 4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3398347) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3398347
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SC(C)C)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3N4O2S/c1-13(2)31-20-27-26-18(12-25-19(29)14-4-10-17(30-3)11-5-14)28(20)16-8-6-15(7-9-16)21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,29)
InChIKeyYYMKVAHKTXNPNG-UHFFFAOYSA-N
XLogP4.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[[5-(1-phenylethylsulfanyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914382
N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 26333447
4-methoxy-N-[[5-(1-phenylethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914414
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
4-methoxy-N-[[4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914338
ethyl 4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911893
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911898
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5192193
4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911971
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912076

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 3398347) is 4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SC(C)C)n2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is YYMKVAHKTXNPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-13(2)31-20-27-26-18(12-25-19(29)14-4-10-17(30-3)11-5-14)28(20)16-8-6-15(7-9-16)21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,29).
What are the key properties of 4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 450.49 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3398347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).