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

C22H22ClFN4O2S — CID 16511500

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESO=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C22H22ClFN4O2S/c23-18-3-1-2-4-19(18)30-13-20-26-27-22(28(20)17-9-10-17)31-14-21(29)25-12-11-15-5-7-16(24)8-6-15/h1-8,17H,9-14H2,(H,25,29)
InChIKeyPXYHXRDICOTTBJ-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.44
Rot. Bonds10

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

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 16511500) has the molecular formula C22H22ClFN4O2S and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID16511500
Molecular FormulaC22H22ClFN4O2S
Molecular Weight460.96 g/mol
Exact Mass460.11
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESO=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C22H22ClFN4O2S/c23-18-3-1-2-4-19(18)30-13-20-26-27-22(28(20)17-9-10-17)31-14-21(29)25-12-11-15-5-7-16(24)8-6-15/h1-8,17H,9-14H2,(H,25,29)
InChIKeyPXYHXRDICOTTBJ-UHFFFAOYSA-N
XLogP4.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 16511500) is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide is O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)NCCc1ccc(F)cc1.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is PXYHXRDICOTTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2S/c23-18-3-1-2-4-19(18)30-13-20-26-27-22(28(20)17-9-10-17)31-14-21(29)25-12-11-15-5-7-16(24)8-6-15/h1-8,17H,9-14H2,(H,25,29).
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 460.96 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 16511500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).