2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

C14H23N7O3S2 — CID 55856590

IUPAC2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCCCN2C(=O)CNC2=O)n1N
InChIInChI=1S/C14H23N7O3S2/c1-3-19(4-2)11(23)9-26-14-18-17-13(21(14)15)25-7-5-6-20-10(22)8-16-12(20)24/h3-9,15H2,1-2H3,(H,16,24)
InChIKeyPSHIRWPUFOCKEH-UHFFFAOYSA-N
MW401.52 g/mol
LogP-0.01
Rot. Bonds10

About 2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 55856590) has the molecular formula C14H23N7O3S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID55856590
Molecular FormulaC14H23N7O3S2
Molecular Weight401.52 g/mol
Exact Mass401.13
IUPAC Name2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCCCN2C(=O)CNC2=O)n1N
InChIInChI=1S/C14H23N7O3S2/c1-3-19(4-2)11(23)9-26-14-18-17-13(21(14)15)25-7-5-6-20-10(22)8-16-12(20)24/h3-9,15H2,1-2H3,(H,16,24)
InChIKeyPSHIRWPUFOCKEH-UHFFFAOYSA-N
XLogP-0.01
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 55856590) is 2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc(SCCCN2C(=O)CNC2=O)n1N.
What is the InChIKey of 2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is PSHIRWPUFOCKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O3S2/c1-3-19(4-2)11(23)9-26-14-18-17-13(21(14)15)25-7-5-6-20-10(22)8-16-12(20)24/h3-9,15H2,1-2H3,(H,16,24).
What are the key properties of 2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 401.52 g/mol, XLogP of -0.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 55856590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).