N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H16ClF3N4O2S — CID 21164269

IUPACN-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3N4O2S/c1-27-16(10-29-15-4-2-3-12(9-15)19(21,22)23)25-26-18(27)30-11-17(28)24-14-7-5-13(20)6-8-14/h2-9H,10-11H2,1H3,(H,24,28)
InChIKeyXQBMXSVXKMOVPS-UHFFFAOYSA-N
MW456.88 g/mol
LogP4.80
Rot. Bonds7

About N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21164269) has the molecular formula C19H16ClF3N4O2S and a molecular weight of 456.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21164269
Molecular FormulaC19H16ClF3N4O2S
Molecular Weight456.88 g/mol
Exact Mass456.06
IUPAC NameN-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3N4O2S/c1-27-16(10-29-15-4-2-3-12(9-15)19(21,22)23)25-26-18(27)30-11-17(28)24-14-7-5-13(20)6-8-14/h2-9H,10-11H2,1H3,(H,24,28)
InChIKeyXQBMXSVXKMOVPS-UHFFFAOYSA-N
XLogP4.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21164268
N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304223
N-(3,4-dimethylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164310
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1294749
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 17305164
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304256
2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2028490
ethyl 4-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21164406
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164385
N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164486
2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21164389
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21164269) is N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XQBMXSVXKMOVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2S/c1-27-16(10-29-15-4-2-3-12(9-15)19(21,22)23)25-26-18(27)30-11-17(28)24-14-7-5-13(20)6-8-14/h2-9H,10-11H2,1H3,(H,24,28).
What are the key properties of N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 456.88 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21164269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).