N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H29FN4O3S — CID 43867934

IUPACN-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(C(C)Oc3ccccc3F)n2CC(C)C)cc1
InChIInChI=1S/C24H29FN4O3S/c1-5-31-19-12-10-18(11-13-19)26-22(30)15-33-24-28-27-23(29(24)14-16(2)3)17(4)32-21-9-7-6-8-20(21)25/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,30)
InChIKeyBVIVBQBDDHQAPA-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.34
Rot. Bonds11

About N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43867934) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43867934
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC NameN-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(C(C)Oc3ccccc3F)n2CC(C)C)cc1
InChIInChI=1S/C24H29FN4O3S/c1-5-31-19-12-10-18(11-13-19)26-22(30)15-33-24-28-27-23(29(24)14-16(2)3)17(4)32-21-9-7-6-8-20(21)25/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,30)
InChIKeyBVIVBQBDDHQAPA-UHFFFAOYSA-N
XLogP5.34
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867803
N-(2,6-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867850
N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868590
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 43867908
N-cyclopentyl-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867906
N-(2,5-dichlorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867931
N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867835
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43867890
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 43868549
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867909
N-(4-acetamidophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868054
N-(3,4-difluorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867224

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43867934) is N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nnc(C(C)Oc3ccccc3F)n2CC(C)C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BVIVBQBDDHQAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-5-31-19-12-10-18(11-13-19)26-22(30)15-33-24-28-27-23(29(24)14-16(2)3)17(4)32-21-9-7-6-8-20(21)25/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,30).
What are the key properties of N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43867934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).