ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate

C23H26FN3O4S — CID 42974643

IUPACethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nnc(COc2ccccc2F)n1C(C)COC)c1ccccc1
InChIInChI=1S/C23H26FN3O4S/c1-4-30-22(28)21(17-10-6-5-7-11-17)32-23-26-25-20(27(23)16(2)14-29-3)15-31-19-13-9-8-12-18(19)24/h5-13,16,21H,4,14-15H2,1-3H3
InChIKeyNQBMXNJKWMAJPM-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.60
Rot. Bonds11

About ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate

ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate (PubChem CID 42974643) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
PubChem CID42974643
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Nameethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nnc(COc2ccccc2F)n1C(C)COC)c1ccccc1
InChIInChI=1S/C23H26FN3O4S/c1-4-30-22(28)21(17-10-6-5-7-11-17)32-23-26-25-20(27(23)16(2)14-29-3)15-31-19-13-9-8-12-18(19)24/h5-13,16,21H,4,14-15H2,1-3H3
InChIKeyNQBMXNJKWMAJPM-UHFFFAOYSA-N
XLogP4.60
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate with MolForge

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Related Compounds

2-((5-((4-ethylphenoxy)methyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl)sulfanyl)cyclopentan-1-one
CID 24242759
4-[2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 648253
4-{2-[5-(4-Ethyl-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethyl}-morpholine
CID 650049
[4-Ethyl-5-(naphthalen-1-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
CID 1163357
({4-allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetic acid
CID 2239735
2-({4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)propanoic acid
CID 2917898
2-{5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazol-3-ylthio}propanoic acid
CID 3168539
2-[[4-Benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3170242
2-[3-[(4-methoxyphenoxy)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
CID 16305467
(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 653660
(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 646881
4-{2-[4-Ethyl-5-(4-ethyl-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethyl}-morpholine
CID 648996

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate (CID 42974643) is ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate is CCOC(=O)C(Sc1nnc(COc2ccccc2F)n1C(C)COC)c1ccccc1.
What is the InChIKey of ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The InChIKey is NQBMXNJKWMAJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-4-30-22(28)21(17-10-6-5-7-11-17)32-23-26-25-20(27(23)16(2)14-29-3)15-31-19-13-9-8-12-18(19)24/h5-13,16,21H,4,14-15H2,1-3H3.
What are the key properties of ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate has a molecular weight of 459.54 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate is sourced from PubChem (CID 42974643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).