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

C25H28ClF3N4O2S — CID 43867449

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)c1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2C(C)C)cc1
InChIInChI=1S/C25H28ClF3N4O2S/c1-14(2)17-6-9-19(10-7-17)35-16(5)23-31-32-24(33(23)15(3)4)36-13-22(34)30-21-11-8-18(26)12-20(21)25(27,28)29/h6-12,14-16H,13H2,1-5H3,(H,30,34)
InChIKeyIIMXKZOKIDQXKO-UHFFFAOYSA-N
MW541.04 g/mol
LogP7.53
Rot. Bonds9

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

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43867449) has the molecular formula C25H28ClF3N4O2S and a molecular weight of 541.04 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43867449
Molecular FormulaC25H28ClF3N4O2S
Molecular Weight541.04 g/mol
Exact Mass540.16
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)c1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2C(C)C)cc1
InChIInChI=1S/C25H28ClF3N4O2S/c1-14(2)17-6-9-19(10-7-17)35-16(5)23-31-32-24(33(23)15(3)4)36-13-22(34)30-21-11-8-18(26)12-20(21)25(27,28)29/h6-12,14-16H,13H2,1-5H3,(H,30,34)
InChIKeyIIMXKZOKIDQXKO-UHFFFAOYSA-N
XLogP7.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867471
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868720
N-(3,4-dichlorophenyl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867492
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868885
N-(4-chloro-2-methylphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883432
3-[[2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43867379
N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868607
N-(2,5-dichlorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867298
N-[(4-fluorophenyl)methyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867447
N-(2,5-dichlorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868113
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867299
N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883558

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43867449) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)c1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2C(C)C)cc1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IIMXKZOKIDQXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O2S/c1-14(2)17-6-9-19(10-7-17)35-16(5)23-31-32-24(33(23)15(3)4)36-13-22(34)30-21-11-8-18(26)12-20(21)25(27,28)29/h6-12,14-16H,13H2,1-5H3,(H,30,34).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 541.04 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43867449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).