ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate

C21H25N3O3S — CID 3170240

IUPACethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nnc(COc2cccc3ccccc23)n1CC
InChIInChI=1S/C21H25N3O3S/c1-5-24-18(22-23-20(24)28-21(3,4)19(25)26-6-2)14-27-17-13-9-11-15-10-7-8-12-16(15)17/h7-13H,5-6,14H2,1-4H3
InChIKeyUJMWOAKLRABCKI-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.46
Rot. Bonds8

About ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate

ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (PubChem CID 3170240) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
PubChem CID3170240
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Nameethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nnc(COc2cccc3ccccc23)n1CC
InChIInChI=1S/C21H25N3O3S/c1-5-24-18(22-23-20(24)28-21(3,4)19(25)26-6-2)14-27-17-13-9-11-15-10-7-8-12-16(15)17/h7-13H,5-6,14H2,1-4H3
InChIKeyUJMWOAKLRABCKI-UHFFFAOYSA-N
XLogP4.46
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 1176805
ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 1163229
ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 1157614
4-ethyl-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole
CID 862872
2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1163363
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163752
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163751
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163355
2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864116
2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1153808
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17304984
N-tert-butyl-2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43811614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (CID 3170240) is ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1nnc(COc2cccc3ccccc23)n1CC.
What is the InChIKey of ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is UJMWOAKLRABCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-24-18(22-23-20(24)28-21(3,4)19(25)26-6-2)14-27-17-13-9-11-15-10-7-8-12-16(15)17/h7-13H,5-6,14H2,1-4H3.
What are the key properties of ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 399.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 3170240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).