ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate

C25H28N4O3S — CID 42730612

IUPACethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)C1
InChIInChI=1S/C25H28N4O3S/c1-2-32-24(31)21-14-9-15-28(17-21)22(30)18-33-25-27-26-23(20-12-7-4-8-13-20)29(25)16-19-10-5-3-6-11-19/h3-8,10-13,21H,2,9,14-18H2,1H3
InChIKeyASNYJXABKKICRI-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.89
Rot. Bonds8

About ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate (PubChem CID 42730612) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
PubChem CID42730612
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Nameethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)C1
InChIInChI=1S/C25H28N4O3S/c1-2-32-24(31)21-14-9-15-28(17-21)22(30)18-33-25-27-26-23(20-12-7-4-8-13-20)29(25)16-19-10-5-3-6-11-19/h3-8,10-13,21H,2,9,14-18H2,1H3
InChIKeyASNYJXABKKICRI-UHFFFAOYSA-N
XLogP3.89
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4793848
1-[2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 60608086
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 50814896
ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate
CID 3168130
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41291137
ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2359345
ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 42916406
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 112759330

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate (CID 42730612) is ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
The InChIKey is ASNYJXABKKICRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-2-32-24(31)21-14-9-15-28(17-21)22(30)18-33-25-27-26-23(20-12-7-4-8-13-20)29(25)16-19-10-5-3-6-11-19/h3-8,10-13,21H,2,9,14-18H2,1H3.
What are the key properties of ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 42730612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).