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

C21H20ClFN4O2S — CID 16511501

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)NCc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN4O2S/c22-17-3-1-2-4-18(17)29-12-19-25-26-21(27(19)16-9-10-16)30-13-20(28)24-11-14-5-7-15(23)8-6-14/h1-8,16H,9-13H2,(H,24,28)
InChIKeyOCAFELRARIHIEX-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.39
Rot. Bonds9

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

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 16511501) has the molecular formula C21H20ClFN4O2S and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID16511501
Molecular FormulaC21H20ClFN4O2S
Molecular Weight446.94 g/mol
Exact Mass446.10
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)NCc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN4O2S/c22-17-3-1-2-4-18(17)29-12-19-25-26-21(27(19)16-9-10-16)30-13-20(28)24-11-14-5-7-15(23)8-6-14/h1-8,16H,9-13H2,(H,24,28)
InChIKeyOCAFELRARIHIEX-UHFFFAOYSA-N
XLogP4.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.39
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-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 16511501) is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is OCAFELRARIHIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2S/c22-17-3-1-2-4-18(17)29-12-19-25-26-21(27(19)16-9-10-16)30-13-20(28)24-11-14-5-7-15(23)8-6-14/h1-8,16H,9-13H2,(H,24,28).
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 446.94 g/mol, XLogP of 4.39, 9 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-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 16511501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).