N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24ClFN4O2S — CID 43868590

IUPACN-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C(C)Oc1ccc(F)cc1
InChIInChI=1S/C22H24ClFN4O2S/c1-14(2)12-28-21(15(3)30-19-10-6-17(24)7-11-19)26-27-22(28)31-13-20(29)25-18-8-4-16(23)5-9-18/h4-11,14-15H,12-13H2,1-3H3,(H,25,29)
InChIKeyDWOBSUDGIBZSQJ-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.60
Rot. Bonds9

About N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43868590) has the molecular formula C22H24ClFN4O2S and a molecular weight of 462.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43868590
Molecular FormulaC22H24ClFN4O2S
Molecular Weight462.98 g/mol
Exact Mass462.13
IUPAC NameN-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C(C)Oc1ccc(F)cc1
InChIInChI=1S/C22H24ClFN4O2S/c1-14(2)12-28-21(15(3)30-19-10-6-17(24)7-11-19)26-27-22(28)31-13-20(29)25-18-8-4-16(23)5-9-18/h4-11,14-15H,12-13H2,1-3H3,(H,25,29)
InChIKeyDWOBSUDGIBZSQJ-UHFFFAOYSA-N
XLogP5.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867224
N-(3,4-dimethylphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868424
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 43868549
N-(4-bromophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867323
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 43868449
N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43867225
N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883207
N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868456
N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867934
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-(4,5-dihydro-1,3-thiazol-2-yl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868530
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 43884202

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43868590) is N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C(C)Oc1ccc(F)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DWOBSUDGIBZSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2S/c1-14(2)12-28-21(15(3)30-19-10-6-17(24)7-11-19)26-27-22(28)31-13-20(29)25-18-8-4-16(23)5-9-18/h4-11,14-15H,12-13H2,1-3H3,(H,25,29).
What are the key properties of N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.98 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43868590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).