2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide

C25H31FN4O3S — CID 3601356

IUPAC2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccccc1OC
InChIInChI=1S/C25H31FN4O3S/c1-3-4-5-10-15-30-23(17-33-22-14-9-7-12-20(22)26)28-29-25(30)34-18-24(31)27-16-19-11-6-8-13-21(19)32-2/h6-9,11-14H,3-5,10,15-18H2,1-2H3,(H,27,31)
InChIKeyRUWJNTKJYBGCKR-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.99
Rot. Bonds14

About 2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 3601356) has the molecular formula C25H31FN4O3S and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID3601356
Molecular FormulaC25H31FN4O3S
Molecular Weight486.61 g/mol
Exact Mass486.21
IUPAC Name2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccccc1OC
InChIInChI=1S/C25H31FN4O3S/c1-3-4-5-10-15-30-23(17-33-22-14-9-7-12-20(22)26)28-29-25(30)34-18-24(31)27-16-19-11-6-8-13-21(19)32-2/h6-9,11-14H,3-5,10,15-18H2,1-2H3,(H,27,31)
InChIKeyRUWJNTKJYBGCKR-UHFFFAOYSA-N
XLogP4.99
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4537653
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1092782
2-(2-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 7697455
N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3885258
N-[(2-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341206
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 134001544
2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 5097086
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 16542792
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7278190
N-tert-butyl-2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43811614
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 35985763
N-benzyl-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4543388

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 3601356) is 2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide is CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccccc1OC.
What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is RUWJNTKJYBGCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3S/c1-3-4-5-10-15-30-23(17-33-22-14-9-7-12-20(22)26)28-29-25(30)34-18-24(31)27-16-19-11-6-8-13-21(19)32-2/h6-9,11-14H,3-5,10,15-18H2,1-2H3,(H,27,31).
What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 486.61 g/mol, XLogP of 4.99, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3601356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).