N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H24ClFN4O2S — CID 112776452

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClFN4O2S/c24-18-7-3-16(4-8-18)11-12-26-21(30)15-32-23-28-27-22(17-5-9-19(25)10-6-17)29(23)14-20-2-1-13-31-20/h3-10,20H,1-2,11-15H2,(H,26,30)
InChIKeyWXBRMVNBLFFNAW-UHFFFAOYSA-N
MW474.99 g/mol
LogP4.37
Rot. Bonds9

About N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112776452) has the molecular formula C23H24ClFN4O2S and a molecular weight of 474.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID112776452
Molecular FormulaC23H24ClFN4O2S
Molecular Weight474.99 g/mol
Exact Mass474.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClFN4O2S/c24-18-7-3-16(4-8-18)11-12-26-21(30)15-32-23-28-27-22(17-5-9-19(25)10-6-17)29(23)14-20-2-1-13-31-20/h3-10,20H,1-2,11-15H2,(H,26,30)
InChIKeyWXBRMVNBLFFNAW-UHFFFAOYSA-N
XLogP4.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 5200996
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 3173669
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 55342258
N-(3,5-dichlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113601
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7252258
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7758028
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7456569
N-[2-(4-fluorophenyl)ethyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18099022
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 24817948
4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2576926

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112776452) is N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WXBRMVNBLFFNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2S/c24-18-7-3-16(4-8-18)11-12-26-21(30)15-32-23-28-27-22(17-5-9-19(25)10-6-17)29(23)14-20-2-1-13-31-20/h3-10,20H,1-2,11-15H2,(H,26,30).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 474.99 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112776452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).