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

C22H24ClFN4O2S — CID 43867980

IUPACN-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(Oc1ccccc1F)c1nnc(SCC(=O)NCc2ccc(Cl)cc2)n1C(C)C
InChIInChI=1S/C22H24ClFN4O2S/c1-14(2)28-21(15(3)30-19-7-5-4-6-18(19)24)26-27-22(28)31-13-20(29)25-12-16-8-10-17(23)11-9-16/h4-11,14-15H,12-13H2,1-3H3,(H,25,29)
InChIKeyQWYJLPFEDNLSIS-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.20
Rot. Bonds9

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

N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43867980) has the molecular formula C22H24ClFN4O2S and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43867980
Molecular FormulaC22H24ClFN4O2S
Molecular Weight462.98 g/mol
Exact Mass462.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(Oc1ccccc1F)c1nnc(SCC(=O)NCc2ccc(Cl)cc2)n1C(C)C
InChIInChI=1S/C22H24ClFN4O2S/c1-14(2)28-21(15(3)30-19-7-5-4-6-18(19)24)26-27-22(28)31-13-20(29)25-12-16-8-10-17(23)11-9-16/h4-11,14-15H,12-13H2,1-3H3,(H,25,29)
InChIKeyQWYJLPFEDNLSIS-UHFFFAOYSA-N
XLogP5.20
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 ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-(4-acetamidophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868054
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 43868600
N-(4-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869864
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 43867583
N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868124
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 43868146
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868154
1-(4-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43869738
N-(2,5-difluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869800
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 43868036

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43867980) is N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(Oc1ccccc1F)c1nnc(SCC(=O)NCc2ccc(Cl)cc2)n1C(C)C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QWYJLPFEDNLSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2S/c1-14(2)28-21(15(3)30-19-7-5-4-6-18(19)24)26-27-22(28)31-13-20(29)25-12-16-8-10-17(23)11-9-16/h4-11,14-15H,12-13H2,1-3H3,(H,25,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.98 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43867980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).