2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C26H28N6O2S2 — CID 5045075

IUPAC2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(CCc2nnc(SCC(=O)c3ccccc3)n2CC)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C26H28N6O2S2/c1-3-31-23(27-29-25(31)35-17-21(33)19-11-7-5-8-12-19)15-16-24-28-30-26(32(24)4-2)36-18-22(34)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyBCHVFNLEORZITG-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.64
Rot. Bonds13

About 2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 5045075) has the molecular formula C26H28N6O2S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID5045075
Molecular FormulaC26H28N6O2S2
Molecular Weight520.68 g/mol
Exact Mass520.17
IUPAC Name2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(CCc2nnc(SCC(=O)c3ccccc3)n2CC)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C26H28N6O2S2/c1-3-31-23(27-29-25(31)35-17-21(33)19-11-7-5-8-12-19)15-16-24-28-30-26(32(24)4-2)36-18-22(34)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyBCHVFNLEORZITG-UHFFFAOYSA-N
XLogP4.64
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone 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-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 5045075) is 2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is CCn1c(CCc2nnc(SCC(=O)c3ccccc3)n2CC)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is BCHVFNLEORZITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S2/c1-3-31-23(27-29-25(31)35-17-21(33)19-11-7-5-8-12-19)15-16-24-28-30-26(32(24)4-2)36-18-22(34)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 520.68 g/mol, XLogP of 4.64, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 5045075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).