2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide

C24H23FN4O3S — CID 55431025

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
SMILESCN(CCOc1ccc(F)cc1)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C24H23FN4O3S/c1-28(13-15-31-20-11-9-19(25)10-12-20)22(30)17-33-24-27-26-23(21-8-5-14-32-21)29(24)16-18-6-3-2-4-7-18/h2-12,14H,13,15-17H2,1H3
InChIKeyBHVCXOLNYSFBJF-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.36
Rot. Bonds10

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide (PubChem CID 55431025) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
PubChem CID55431025
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
SMILESCN(CCOc1ccc(F)cc1)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C24H23FN4O3S/c1-28(13-15-31-20-11-9-19(25)10-12-20)22(30)17-33-24-27-26-23(21-8-5-14-32-21)29(24)16-18-6-3-2-4-7-18/h2-12,14H,13,15-17H2,1H3
InChIKeyBHVCXOLNYSFBJF-UHFFFAOYSA-N
XLogP4.36
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide with MolForge

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Related Compounds

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 55561497
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)acetamide
CID 55587514
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 112785701
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 27942601
N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7816845
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2106175
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2586097
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 4856676
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807034

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide (CID 55431025) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide is CN(CCOc1ccc(F)cc1)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide?
The InChIKey is BHVCXOLNYSFBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-28(13-15-31-20-11-9-19(25)10-12-20)22(30)17-33-24-27-26-23(21-8-5-14-32-21)29(24)16-18-6-3-2-4-7-18/h2-12,14H,13,15-17H2,1H3.
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide has a molecular weight of 466.54 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide is sourced from PubChem (CID 55431025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).