3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine

C14H11N13O3 — CID 141040622

IUPAC3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine
SMILESc1c[nH]c(C2(c3conn3)NON(c3ncn[nH]3)C2(c2cn[nH]n2)c2ncon2)c1
InChIInChI=1S/C14H11N13O3/c1-2-8(15-3-1)13(10-5-28-26-21-10)14(9-4-18-25-20-9,11-17-7-29-23-11)27(30-24-13)12-16-6-19-22-12/h1-7,15,24H,(H,16,19,22)(H,18,20,25)
InChIKeyHHDIYGSOLJEXRY-UHFFFAOYSA-N
MW409.33 g/mol
LogP-0.84
Rot. Bonds5

About 3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine

3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine (PubChem CID 141040622) has the molecular formula C14H11N13O3 and a molecular weight of 409.33 g/mol. Its IUPAC name is 3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine.

Molecular Properties

Compound Name3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine
PubChem CID141040622
Molecular FormulaC14H11N13O3
Molecular Weight409.33 g/mol
Exact Mass409.11
IUPAC Name3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine
SMILESc1c[nH]c(C2(c3conn3)NON(c3ncn[nH]3)C2(c2cn[nH]n2)c2ncon2)c1
InChIInChI=1S/C14H11N13O3/c1-2-8(15-3-1)13(10-5-28-26-21-10)14(9-4-18-25-20-9,11-17-7-29-23-11)27(30-24-13)12-16-6-19-22-12/h1-7,15,24H,(H,16,19,22)(H,18,20,25)
InChIKeyHHDIYGSOLJEXRY-UHFFFAOYSA-N
XLogP-0.84
TPSA201.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine with MolForge

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Related Compounds

4-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-1-(1,2-thiazol-3-yl)triazolidin-4-yl]oxadiazole
CID 140971280
3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-3-(1H-pyrazol-5-yl)-2-(2H-triazol-4-yl)-1,2,5-oxadiazole
CID 141075080

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine?
The IUPAC name of 3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine (CID 141040622) is 3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine.
What is the SMILES notation for 3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine?
The canonical SMILES for 3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine is c1c[nH]c(C2(c3conn3)NON(c3ncn[nH]3)C2(c2cn[nH]n2)c2ncon2)c1.
What is the InChIKey of 3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine?
The InChIKey is HHDIYGSOLJEXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N13O3/c1-2-8(15-3-1)13(10-5-28-26-21-10)14(9-4-18-25-20-9,11-17-7-29-23-11)27(30-24-13)12-16-6-19-22-12/h1-7,15,24H,(H,16,19,22)(H,18,20,25).
What are the key properties of 3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine?
3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine has a molecular weight of 409.33 g/mol, XLogP of -0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-oxadiazol-3-yl)-4-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)-2-(1H-1,2,4-triazol-5-yl)-3-(2H-triazol-4-yl)-1,2,5-oxadiazolidine is sourced from PubChem (CID 141040622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).