2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide

C20H20ClFN4O2S — CID 17437636

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)c1ccc(F)cc1
InChIInChI=1S/C20H20ClFN4O2S/c1-13(14-3-7-16(22)8-4-14)23-19(27)12-29-20-25-24-18(26(20)2)11-28-17-9-5-15(21)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyAUEFHGSWPFOFFU-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.16
Rot. Bonds8

About 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 17437636) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
PubChem CID17437636
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)c1ccc(F)cc1
InChIInChI=1S/C20H20ClFN4O2S/c1-13(14-3-7-16(22)8-4-14)23-19(27)12-29-20-25-24-18(26(20)2)11-28-17-9-5-15(21)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyAUEFHGSWPFOFFU-UHFFFAOYSA-N
XLogP4.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide (CID 17437636) is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide is CC(NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)c1ccc(F)cc1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is AUEFHGSWPFOFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-13(14-3-7-16(22)8-4-14)23-19(27)12-29-20-25-24-18(26(20)2)11-28-17-9-5-15(21)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,27).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 434.92 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 17437636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).