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

C26H25FN4O2S — CID 43868376

IUPAC2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(C(C)Oc2ccc(F)cc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25FN4O2S/c1-18(20-9-5-3-6-10-20)28-24(32)17-34-26-30-29-25(31(26)22-11-7-4-8-12-22)19(2)33-23-15-13-21(27)14-16-23/h3-16,18-19H,17H2,1-2H3,(H,28,32)
InChIKeyVQLAAXIMQJSYIO-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.52
Rot. Bonds9

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

2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 43868376) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID43868376
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC Name2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(C(C)Oc2ccc(F)cc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25FN4O2S/c1-18(20-9-5-3-6-10-20)28-24(32)17-34-26-30-29-25(31(26)22-11-7-4-8-12-22)19(2)33-23-15-13-21(27)14-16-23/h3-16,18-19H,17H2,1-2H3,(H,28,32)
InChIKeyVQLAAXIMQJSYIO-UHFFFAOYSA-N
XLogP5.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide with MolForge

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Related Compounds

2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 43868412
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 43868256
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 43868401
N-cyclohexyl-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868322
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868354
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868411
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17379444
N-benzyl-2-[[5-[(1S)-1-phenoxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41111036
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995
N-(2-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867098

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 43868376) is 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CSc1nnc(C(C)Oc2ccc(F)cc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is VQLAAXIMQJSYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-18(20-9-5-3-6-10-20)28-24(32)17-34-26-30-29-25(31(26)22-11-7-4-8-12-22)19(2)33-23-15-13-21(27)14-16-23/h3-16,18-19H,17H2,1-2H3,(H,28,32).
What are the key properties of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 476.58 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 43868376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).