N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H23N5OS — CID 1047097

IUPACN-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C23H23N5OS/c1-2-12-28-21(13-18-15-24-20-11-7-6-10-19(18)20)26-27-23(28)30-16-22(29)25-14-17-8-4-3-5-9-17/h2-11,15,24H,1,12-14,16H2,(H,25,29)
InChIKeyFSEUCZSIOZMMNV-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.94
Rot. Bonds9

About N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1047097) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1047097
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C23H23N5OS/c1-2-12-28-21(13-18-15-24-20-11-7-6-10-19(18)20)26-27-23(28)30-16-22(29)25-14-17-8-4-3-5-9-17/h2-11,15,24H,1,12-14,16H2,(H,25,29)
InChIKeyFSEUCZSIOZMMNV-UHFFFAOYSA-N
XLogP3.94
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]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 N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1047097) is N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FSEUCZSIOZMMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-2-12-28-21(13-18-15-24-20-11-7-6-10-19(18)20)26-27-23(28)30-16-22(29)25-14-17-8-4-3-5-9-17/h2-11,15,24H,1,12-14,16H2,(H,25,29).
What are the key properties of N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 417.54 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1047097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).