ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C22H23FN4O3S — CID 2159372

IUPACethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1CCc1ccccc1
InChIInChI=1S/C22H23FN4O3S/c1-2-30-20(28)15-31-22-26-25-19(27(22)13-12-16-8-4-3-5-9-16)14-24-21(29)17-10-6-7-11-18(17)23/h3-11H,2,12-15H2,1H3,(H,24,29)
InChIKeyDMHBEHCLIWZJDS-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.25
Rot. Bonds10

About ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159372) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159372
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Nameethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1CCc1ccccc1
InChIInChI=1S/C22H23FN4O3S/c1-2-30-20(28)15-31-22-26-25-19(27(22)13-12-16-8-4-3-5-9-16)14-24-21(29)17-10-6-7-11-18(17)23/h3-11H,2,12-15H2,1H3,(H,24,29)
InChIKeyDMHBEHCLIWZJDS-UHFFFAOYSA-N
XLogP3.25
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159372) is ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1CCc1ccccc1.
What is the InChIKey of ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is DMHBEHCLIWZJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-2-30-20(28)15-31-22-26-25-19(27(22)13-12-16-8-4-3-5-9-16)14-24-21(29)17-10-6-7-11-18(17)23/h3-11H,2,12-15H2,1H3,(H,24,29).
What are the key properties of ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 442.52 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).