2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C19H18N4O2 — CID 75401135

IUPAC2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(CCn1nc2ccccn2c1=O)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C19H18N4O2/c24-18(21-12-9-16(14-21)15-6-2-1-3-7-15)10-13-23-19(25)22-11-5-4-8-17(22)20-23/h1-9,11H,10,12-14H2
InChIKeyTVUDIEPQXOLFQE-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.81
Rot. Bonds4

About 2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 75401135) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID75401135
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(CCn1nc2ccccn2c1=O)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C19H18N4O2/c24-18(21-12-9-16(14-21)15-6-2-1-3-7-15)10-13-23-19(25)22-11-5-4-8-17(22)20-23/h1-9,11H,10,12-14H2
InChIKeyTVUDIEPQXOLFQE-UHFFFAOYSA-N
XLogP1.81
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 75401135) is 2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(CCn1nc2ccccn2c1=O)N1CC=C(c2ccccc2)C1.
What is the InChIKey of 2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is TVUDIEPQXOLFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-18(21-12-9-16(14-21)15-6-2-1-3-7-15)10-13-23-19(25)22-11-5-4-8-17(22)20-23/h1-9,11H,10,12-14H2.
What are the key properties of 2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 334.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(3-phenyl-2,5-dihydropyrrol-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 75401135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).