[2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate

C34H26N8O6S2 — CID 126620257

IUPAC[2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate
SMILESCc1cc2cc(-c3ccc(-c4nc(SCC(=O)OOC(=O)CSc5n[nH]c(-c6ccc(-c7cccc8[nH]ccc78)o6)n5)n[nH]4)o3)ccc2n1C
InChIInChI=1S/C34H26N8O6S2/c1-18-14-20-15-19(6-7-24(20)42(18)2)25-8-10-27(45-25)31-36-33(40-38-31)49-16-29(43)47-48-30(44)17-50-34-37-32(39-41-34)28-11-9-26(46-28)22-4-3-5-23-21(22)12-13-35-23/h3-15,35H,16-17H2,1-2H3,(H,36,38,40)(H,37,39,41)
InChIKeyIDBZMBTYKTWGCV-UHFFFAOYSA-N
MW706.77 g/mol
LogP6.94
Rot. Bonds10

About [2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate

[2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate (PubChem CID 126620257) has the molecular formula C34H26N8O6S2 and a molecular weight of 706.77 g/mol. Its IUPAC name is [2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate.

Molecular Properties

Compound Name[2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate
PubChem CID126620257
Molecular FormulaC34H26N8O6S2
Molecular Weight706.77 g/mol
Exact Mass706.14
IUPAC Name[2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate
SMILESCc1cc2cc(-c3ccc(-c4nc(SCC(=O)OOC(=O)CSc5n[nH]c(-c6ccc(-c7cccc8[nH]ccc78)o6)n5)n[nH]4)o3)ccc2n1C
InChIInChI=1S/C34H26N8O6S2/c1-18-14-20-15-19(6-7-24(20)42(18)2)25-8-10-27(45-25)31-36-33(40-38-31)49-16-29(43)47-48-30(44)17-50-34-37-32(39-41-34)28-11-9-26(46-28)22-4-3-5-23-21(22)12-13-35-23/h3-15,35H,16-17H2,1-2H3,(H,36,38,40)(H,37,39,41)
InChIKeyIDBZMBTYKTWGCV-UHFFFAOYSA-N
XLogP6.94
TPSA182.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate 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-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate?
The IUPAC name of [2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate (CID 126620257) is [2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate.
What is the SMILES notation for [2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate?
The canonical SMILES for [2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate is Cc1cc2cc(-c3ccc(-c4nc(SCC(=O)OOC(=O)CSc5n[nH]c(-c6ccc(-c7cccc8[nH]ccc78)o6)n5)n[nH]4)o3)ccc2n1C.
What is the InChIKey of [2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate?
The InChIKey is IDBZMBTYKTWGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N8O6S2/c1-18-14-20-15-19(6-7-24(20)42(18)2)25-8-10-27(45-25)31-36-33(40-38-31)49-16-29(43)47-48-30(44)17-50-34-37-32(39-41-34)28-11-9-26(46-28)22-4-3-5-23-21(22)12-13-35-23/h3-15,35H,16-17H2,1-2H3,(H,36,38,40)(H,37,39,41).
What are the key properties of [2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate?
[2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate has a molecular weight of 706.77 g/mol, XLogP of 6.94, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate is sourced from PubChem (CID 126620257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).