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

C20H17Cl2F3N4O2S — CID 21164385

IUPACN-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2F3N4O2S/c1-2-29-17(10-31-14-5-3-4-12(8-14)20(23,24)25)27-28-19(29)32-11-18(30)26-16-7-6-13(21)9-15(16)22/h3-9H,2,10-11H2,1H3,(H,26,30)
InChIKeyRIVPPIFSCCXOBX-UHFFFAOYSA-N
MW505.35 g/mol
LogP5.93
Rot. Bonds8

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

N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21164385) has the molecular formula C20H17Cl2F3N4O2S and a molecular weight of 505.35 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21164385
Molecular FormulaC20H17Cl2F3N4O2S
Molecular Weight505.35 g/mol
Exact Mass504.04
IUPAC NameN-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2F3N4O2S/c1-2-29-17(10-31-14-5-3-4-12(8-14)20(23,24)25)27-28-19(29)32-11-18(30)26-16-7-6-13(21)9-15(16)22/h3-9H,2,10-11H2,1H3,(H,26,30)
InChIKeyRIVPPIFSCCXOBX-UHFFFAOYSA-N
XLogP5.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.35
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304468
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304256
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164391
2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21164403
N-(2,4-dimethoxyphenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164398
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304249
2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21164389
N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164520
ethyl 4-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21164406
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633374
methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17304238
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153802

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21164385) is N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RIVPPIFSCCXOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O2S/c1-2-29-17(10-31-14-5-3-4-12(8-14)20(23,24)25)27-28-19(29)32-11-18(30)26-16-7-6-13(21)9-15(16)22/h3-9H,2,10-11H2,1H3,(H,26,30).
What are the key properties of N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 505.35 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21164385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).