2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C20H28N4O2S — CID 652439

IUPAC2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCC(C)CC1
InChIInChI=1S/C20H28N4O2S/c1-4-24-18(13-26-17-8-6-5-7-16(17)3)21-22-20(24)27-14-19(25)23-11-9-15(2)10-12-23/h5-8,15H,4,9-14H2,1-3H3
InChIKeyHUJWJJYMBWDNMR-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.54
Rot. Bonds7

About 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 652439) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID652439
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCC(C)CC1
InChIInChI=1S/C20H28N4O2S/c1-4-24-18(13-26-17-8-6-5-7-16(17)3)21-22-20(24)27-14-19(25)23-11-9-15(2)10-12-23/h5-8,15H,4,9-14H2,1-3H3
InChIKeyHUJWJJYMBWDNMR-UHFFFAOYSA-N
XLogP3.54
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465814
4-[2-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 649947
6-Methyl-3-[(2-methylphenoxy)methyl]-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 4042187
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 647820
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
2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651272
2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 651637
N-Cyclohexyl-2-[4-ethyl-5-(4-methoxy-benzyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651653
4-[[4-Ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 665176
N,N-Diethyl-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861754

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 652439) is 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCC(C)CC1.
What is the InChIKey of 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is HUJWJJYMBWDNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-4-24-18(13-26-17-8-6-5-7-16(17)3)21-22-20(24)27-14-19(25)23-11-9-15(2)10-12-23/h5-8,15H,4,9-14H2,1-3H3.
What are the key properties of 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 388.54 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 652439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).