methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate

C24H28FN3O3S — CID 42930598

IUPACmethyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate
SMILESCCc1ccc(OCc2nnc(SC(C(=O)OC)c3ccc(F)cc3)n2CC(C)C)cc1
InChIInChI=1S/C24H28FN3O3S/c1-5-17-6-12-20(13-7-17)31-15-21-26-27-24(28(21)14-16(2)3)32-22(23(29)30-4)18-8-10-19(25)11-9-18/h6-13,16,22H,5,14-15H2,1-4H3
InChIKeyJFEIFVSNUFMWLL-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.22
Rot. Bonds10

About methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate

methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate (PubChem CID 42930598) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate
PubChem CID42930598
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Namemethyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate
SMILESCCc1ccc(OCc2nnc(SC(C(=O)OC)c3ccc(F)cc3)n2CC(C)C)cc1
InChIInChI=1S/C24H28FN3O3S/c1-5-17-6-12-20(13-7-17)31-15-21-26-27-24(28(21)14-16(2)3)32-22(23(29)30-4)18-8-10-19(25)11-9-18/h6-13,16,22H,5,14-15H2,1-4H3
InChIKeyJFEIFVSNUFMWLL-UHFFFAOYSA-N
XLogP5.22
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate?
The IUPAC name of methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate (CID 42930598) is methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate?
The canonical SMILES for methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate is CCc1ccc(OCc2nnc(SC(C(=O)OC)c3ccc(F)cc3)n2CC(C)C)cc1.
What is the InChIKey of methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate?
The InChIKey is JFEIFVSNUFMWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-5-17-6-12-20(13-7-17)31-15-21-26-27-24(28(21)14-16(2)3)32-22(23(29)30-4)18-8-10-19(25)11-9-18/h6-13,16,22H,5,14-15H2,1-4H3.
What are the key properties of methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate?
methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate has a molecular weight of 457.57 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 42930598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).