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

C26H31N5O3S — CID 42741916

IUPACethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CC1
InChIInChI=1S/C26H31N5O3S/c1-2-34-26(33)30-17-15-29(16-18-30)24(32)14-9-19-35-25-28-27-23(20-21-10-5-3-6-11-21)31(25)22-12-7-4-8-13-22/h3-8,10-13H,2,9,14-20H2,1H3
InChIKeyVUYCLMPRZBCCFY-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.03
Rot. Bonds9

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

ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate (PubChem CID 42741916) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate
PubChem CID42741916
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Nameethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CC1
InChIInChI=1S/C26H31N5O3S/c1-2-34-26(33)30-17-15-29(16-18-30)24(32)14-9-19-35-25-28-27-23(20-21-10-5-3-6-11-21)31(25)22-12-7-4-8-13-22/h3-8,10-13H,2,9,14-20H2,1H3
InChIKeyVUYCLMPRZBCCFY-UHFFFAOYSA-N
XLogP4.03
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one
CID 3975567
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 42741872
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 42741996
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 42730771
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one
CID 4022808
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 42741882
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 42730779
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 3307950
5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one
CID 42731565
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 4037694
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42741909
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one
CID 42741963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate (CID 42741916) is ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate?
The InChIKey is VUYCLMPRZBCCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-2-34-26(33)30-17-15-29(16-18-30)24(32)14-9-19-35-25-28-27-23(20-21-10-5-3-6-11-21)31(25)22-12-7-4-8-13-22/h3-8,10-13H,2,9,14-20H2,1H3.
What are the key properties of ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42741916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).