1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide

C15H9N9O6 — CID 171722632

IUPAC1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide
SMILESO=C(Nc1nnco1)c1cc(C(=O)Nc2nnco2)cc(C(=O)Nc2nnco2)c1
InChIInChI=1S/C15H9N9O6/c25-10(19-13-22-16-4-28-13)7-1-8(11(26)20-14-23-17-5-29-14)3-9(2-7)12(27)21-15-24-18-6-30-15/h1-6H,(H,19,22,25)(H,20,23,26)(H,21,24,27)
InChIKeyPNYKZTZWXQWSQE-UHFFFAOYSA-N
MW411.29 g/mol
LogP0.59
Rot. Bonds6

About 1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide (PubChem CID 171722632) has the molecular formula C15H9N9O6 and a molecular weight of 411.29 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide
PubChem CID171722632
Molecular FormulaC15H9N9O6
Molecular Weight411.29 g/mol
Exact Mass411.07
IUPAC Name1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide
SMILESO=C(Nc1nnco1)c1cc(C(=O)Nc2nnco2)cc(C(=O)Nc2nnco2)c1
InChIInChI=1S/C15H9N9O6/c25-10(19-13-22-16-4-28-13)7-1-8(11(26)20-14-23-17-5-29-14)3-9(2-7)12(27)21-15-24-18-6-30-15/h1-6H,(H,19,22,25)(H,20,23,26)(H,21,24,27)
InChIKeyPNYKZTZWXQWSQE-UHFFFAOYSA-N
XLogP0.59
TPSA204.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide (CID 171722632) is 1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide is O=C(Nc1nnco1)c1cc(C(=O)Nc2nnco2)cc(C(=O)Nc2nnco2)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide?
The InChIKey is PNYKZTZWXQWSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N9O6/c25-10(19-13-22-16-4-28-13)7-1-8(11(26)20-14-23-17-5-29-14)3-9(2-7)12(27)21-15-24-18-6-30-15/h1-6H,(H,19,22,25)(H,20,23,26)(H,21,24,27).
What are the key properties of 1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide has a molecular weight of 411.29 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(1,3,4-oxadiazol-2-yl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 171722632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).