2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide

C20H18N8O3S2 — CID 17324939

IUPAC2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1ccc(Oc2cccc(NC(=O)CSc3cn[nH]n3)c2)cc1
InChIInChI=1S/C20H18N8O3S2/c29-17(11-32-19-9-21-27-25-19)23-13-4-6-15(7-5-13)31-16-3-1-2-14(8-16)24-18(30)12-33-20-10-22-28-26-20/h1-10H,11-12H2,(H,23,29)(H,24,30)(H,21,25,27)(H,22,26,28)
InChIKeyFWIQEFZJRDCXBT-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.18
Rot. Bonds10

About 2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide

2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide (PubChem CID 17324939) has the molecular formula C20H18N8O3S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide
PubChem CID17324939
Molecular FormulaC20H18N8O3S2
Molecular Weight482.55 g/mol
Exact Mass482.09
IUPAC Name2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1ccc(Oc2cccc(NC(=O)CSc3cn[nH]n3)c2)cc1
InChIInChI=1S/C20H18N8O3S2/c29-17(11-32-19-9-21-27-25-19)23-13-4-6-15(7-5-13)31-16-3-1-2-14(8-16)24-18(30)12-33-20-10-22-28-26-20/h1-10H,11-12H2,(H,23,29)(H,24,30)(H,21,25,27)(H,22,26,28)
InChIKeyFWIQEFZJRDCXBT-UHFFFAOYSA-N
XLogP3.18
TPSA150.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide?
The IUPAC name of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide (CID 17324939) is 2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide.
What is the SMILES notation for 2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide?
The canonical SMILES for 2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide is O=C(CSc1cn[nH]n1)Nc1ccc(Oc2cccc(NC(=O)CSc3cn[nH]n3)c2)cc1.
What is the InChIKey of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide?
The InChIKey is FWIQEFZJRDCXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O3S2/c29-17(11-32-19-9-21-27-25-19)23-13-4-6-15(7-5-13)31-16-3-1-2-14(8-16)24-18(30)12-33-20-10-22-28-26-20/h1-10H,11-12H2,(H,23,29)(H,24,30)(H,21,25,27)(H,22,26,28).
What are the key properties of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide?
2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide has a molecular weight of 482.55 g/mol, XLogP of 3.18, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide is sourced from PubChem (CID 17324939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).