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

C20H23N3O3S — CID 1176805

IUPACethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)(C)Sc1nnc(COc2cccc3ccccc23)n1C
InChIInChI=1S/C20H23N3O3S/c1-5-25-18(24)20(2,3)27-19-22-21-17(23(19)4)13-26-16-12-8-10-14-9-6-7-11-15(14)16/h6-12H,5,13H2,1-4H3
InChIKeyLUGKVLVWUJMDTI-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.98
Rot. Bonds7

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

ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 1176805) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID1176805
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Nameethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)(C)Sc1nnc(COc2cccc3ccccc23)n1C
InChIInChI=1S/C20H23N3O3S/c1-5-25-18(24)20(2,3)27-19-22-21-17(23(19)4)13-26-16-12-8-10-14-9-6-7-11-15(14)16/h6-12H,5,13H2,1-4H3
InChIKeyLUGKVLVWUJMDTI-UHFFFAOYSA-N
XLogP3.98
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 3170240
ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 1163229
2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1176792
2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17019434
4-methyl-3-(naphthalen-1-yloxymethyl)-5-phenyl-1,2,4-triazole
CID 75393112
ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 1157614
4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride
CID 171700164
4-ethyl-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole
CID 862872
ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 3192352
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952051
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 51108351
2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1163363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 1176805) is ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)C(C)(C)Sc1nnc(COc2cccc3ccccc23)n1C.
What is the InChIKey of ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is LUGKVLVWUJMDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-5-25-18(24)20(2,3)27-19-22-21-17(23(19)4)13-26-16-12-8-10-14-9-6-7-11-15(14)16/h6-12H,5,13H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 385.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 1176805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).