N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H23FN4O2S — CID 2650837

IUPACN-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C19H23FN4O2S/c1-2-11-24-17(12-26-16-9-7-14(20)8-10-16)22-23-19(24)27-13-18(25)21-15-5-3-4-6-15/h2,7-10,15H,1,3-6,11-13H2,(H,21,25)
InChIKeyXJSBZOZAOBYKJS-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.33
Rot. Bonds9

About N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2650837) has the molecular formula C19H23FN4O2S and a molecular weight of 390.48 g/mol. Its IUPAC name is N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2650837
Molecular FormulaC19H23FN4O2S
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC NameN-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C19H23FN4O2S/c1-2-11-24-17(12-26-16-9-7-14(20)8-10-16)22-23-19(24)27-13-18(25)21-15-5-3-4-6-15/h2,7-10,15H,1,3-6,11-13H2,(H,21,25)
InChIKeyXJSBZOZAOBYKJS-UHFFFAOYSA-N
XLogP3.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2650837) is N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XJSBZOZAOBYKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2S/c1-2-11-24-17(12-26-16-9-7-14(20)8-10-16)22-23-19(24)27-13-18(25)21-15-5-3-4-6-15/h2,7-10,15H,1,3-6,11-13H2,(H,21,25).
What are the key properties of N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 390.48 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2650837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).