N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C22H24N4O2S — CID 2966207

IUPACN-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCCOc2ccccc2)nnc1C(C)NC(=O)c1ccccc1
InChIInChI=1S/C22H24N4O2S/c1-3-14-26-20(17(2)23-21(27)18-10-6-4-7-11-18)24-25-22(26)29-16-15-28-19-12-8-5-9-13-19/h3-13,17H,1,14-16H2,2H3,(H,23,27)
InChIKeyZBOOGHZGEIJRFM-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.13
Rot. Bonds10

About N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2966207) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2966207
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCCOc2ccccc2)nnc1C(C)NC(=O)c1ccccc1
InChIInChI=1S/C22H24N4O2S/c1-3-14-26-20(17(2)23-21(27)18-10-6-4-7-11-18)24-25-22(26)29-16-15-28-19-12-8-5-9-13-19/h3-13,17H,1,14-16H2,2H3,(H,23,27)
InChIKeyZBOOGHZGEIJRFM-UHFFFAOYSA-N
XLogP4.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide 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

2((4-ET-5-PH-4H-1,2,4-Triazol-3-YL)thio)N'-(1-(2-furyl)ethylidene)acetohydrazide
CID 5443916
N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 45247184
Triazole 1d
CID 121237837
Triazole 1e
CID 121237838
Triazole 1b
CID 121237835
4-Methoxy-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457141
2-(5-Benzyl-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-cyclopentyl-acetamide
CID 646976
3-[2-(4-Ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 655713
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2964970
Triazole 1f
CID 121237839
2-[5-(2-Methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 644930
2-[4-Benzyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 645641

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2966207) is N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCCOc2ccccc2)nnc1C(C)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is ZBOOGHZGEIJRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-14-26-20(17(2)23-21(27)18-10-6-4-7-11-18)24-25-22(26)29-16-15-28-19-12-8-5-9-13-19/h3-13,17H,1,14-16H2,2H3,(H,23,27).
What are the key properties of N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 408.53 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2966207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).