[4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate

C28H18N4O2 — CID 53393045

IUPAC[4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(-c2ccn3c(-c4ccnc5ccccc45)nnc3c2)cc1)c1ccccc1
InChIInChI=1S/C28H18N4O2/c33-28(20-6-2-1-3-7-20)34-22-12-10-19(11-13-22)21-15-17-32-26(18-21)30-31-27(32)24-14-16-29-25-9-5-4-8-23(24)25/h1-18H
InChIKeyLZJBVVYOVZJQEW-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.83
Rot. Bonds4

About [4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate

[4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate (PubChem CID 53393045) has the molecular formula C28H18N4O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is [4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate
PubChem CID53393045
Molecular FormulaC28H18N4O2
Molecular Weight442.48 g/mol
Exact Mass442.14
IUPAC Name[4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(-c2ccn3c(-c4ccnc5ccccc45)nnc3c2)cc1)c1ccccc1
InChIInChI=1S/C28H18N4O2/c33-28(20-6-2-1-3-7-20)34-22-12-10-19(11-13-22)21-15-17-32-26(18-21)30-31-27(32)24-14-16-29-25-9-5-4-8-23(24)25/h1-18H
InChIKeyLZJBVVYOVZJQEW-UHFFFAOYSA-N
XLogP5.83
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate?
The IUPAC name of [4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate (CID 53393045) is [4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate.
What is the SMILES notation for [4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate?
The canonical SMILES for [4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate is O=C(Oc1ccc(-c2ccn3c(-c4ccnc5ccccc45)nnc3c2)cc1)c1ccccc1.
What is the InChIKey of [4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate?
The InChIKey is LZJBVVYOVZJQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O2/c33-28(20-6-2-1-3-7-20)34-22-12-10-19(11-13-22)21-15-17-32-26(18-21)30-31-27(32)24-14-16-29-25-9-5-4-8-23(24)25/h1-18H.
What are the key properties of [4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate?
[4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate has a molecular weight of 442.48 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-quinolin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl] benzoate is sourced from PubChem (CID 53393045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).