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

C21H18ClF3N4O2S — CID 26333447

IUPACN-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESC=C(Cl)CSc1nnc(CNC(=O)c2ccc(C(F)(F)F)cc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C21H18ClF3N4O2S/c1-13(22)12-32-20-28-27-18(29(20)16-7-9-17(31-2)10-8-16)11-26-19(30)14-3-5-15(6-4-14)21(23,24)25/h3-10H,1,11-12H2,2H3,(H,26,30)
InChIKeyNEHRKVTVGUQIDL-UHFFFAOYSA-N
MW482.92 g/mol
LogP5.07
Rot. Bonds8

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

N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 26333447) has the molecular formula C21H18ClF3N4O2S and a molecular weight of 482.92 g/mol. Its IUPAC name is N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID26333447
Molecular FormulaC21H18ClF3N4O2S
Molecular Weight482.92 g/mol
Exact Mass482.08
IUPAC NameN-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESC=C(Cl)CSc1nnc(CNC(=O)c2ccc(C(F)(F)F)cc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C21H18ClF3N4O2S/c1-13(22)12-32-20-28-27-18(29(20)16-7-9-17(31-2)10-8-16)11-26-19(30)14-3-5-15(6-4-14)21(23,24)25/h3-10H,1,11-12H2,2H3,(H,26,30)
InChIKeyNEHRKVTVGUQIDL-UHFFFAOYSA-N
XLogP5.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.92
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3398347
4-methoxy-N-[[5-(1-phenylethylsulfanyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914382
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
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-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide
CID 42432619
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
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
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
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
4-methoxy-N-[[5-(1-phenylethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914414
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 44911346

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide (CID 26333447) is N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide is C=C(Cl)CSc1nnc(CNC(=O)c2ccc(C(F)(F)F)cc2)n1-c1ccc(OC)cc1.
What is the InChIKey of N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is NEHRKVTVGUQIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2S/c1-13(22)12-32-20-28-27-18(29(20)16-7-9-17(31-2)10-8-16)11-26-19(30)14-3-5-15(6-4-14)21(23,24)25/h3-10H,1,11-12H2,2H3,(H,26,30).
What are the key properties of N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 482.92 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 26333447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).