2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide

C20H22N4O2S — CID 7901462

IUPAC2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCCCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C20H22N4O2S/c1-26-17-11-9-16(10-12-17)19-22-20(24-23-19)27-14-18(25)21-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyVGWRYEUQSMDTCL-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.32
Rot. Bonds9

About 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (PubChem CID 7901462) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
PubChem CID7901462
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCCCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C20H22N4O2S/c1-26-17-11-9-16(10-12-17)19-22-20(24-23-19)27-14-18(25)21-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyVGWRYEUQSMDTCL-UHFFFAOYSA-N
XLogP3.32
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (CID 7901462) is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is COc1ccc(-c2nc(SCC(=O)NCCCc3ccccc3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The InChIKey is VGWRYEUQSMDTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-26-17-11-9-16(10-12-17)19-22-20(24-23-19)27-14-18(25)21-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 7901462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).