N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H24ClF3N4O3S — CID 126370636

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1CC
InChIInChI=1S/C23H24ClF3N4O3S/c1-4-31-20(12-34-18-9-6-14(3)10-19(18)33-5-2)29-30-22(31)35-13-21(32)28-17-11-15(23(25,26)27)7-8-16(17)24/h6-11H,4-5,12-13H2,1-3H3,(H,28,32)
InChIKeyZTLTZEOZQUDOGT-UHFFFAOYSA-N
MW528.98 g/mol
LogP5.99
Rot. Bonds10

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126370636) has the molecular formula C23H24ClF3N4O3S and a molecular weight of 528.98 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126370636
Molecular FormulaC23H24ClF3N4O3S
Molecular Weight528.98 g/mol
Exact Mass528.12
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1CC
InChIInChI=1S/C23H24ClF3N4O3S/c1-4-31-20(12-34-18-9-6-14(3)10-19(18)33-5-2)29-30-22(31)35-13-21(32)28-17-11-15(23(25,26)27)7-8-16(17)24/h6-11H,4-5,12-13H2,1-3H3,(H,28,32)
InChIKeyZTLTZEOZQUDOGT-UHFFFAOYSA-N
XLogP5.99
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.98
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633374
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153802
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 126163783
4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3310279
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 21164052
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126362116
4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4043621
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2231951
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1249480
N-(2-chloro-5-nitrophenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5133278
N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369965
N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126356162

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126370636) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1CC.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZTLTZEOZQUDOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3S/c1-4-31-20(12-34-18-9-6-14(3)10-19(18)33-5-2)29-30-22(31)35-13-21(32)28-17-11-15(23(25,26)27)7-8-16(17)24/h6-11H,4-5,12-13H2,1-3H3,(H,28,32).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 528.98 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126370636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).