1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

C17H19N5O2 — CID 47075726

IUPAC1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESO=C(NCCCn1nc2ccccn2c1=O)NCc1ccccc1
InChIInChI=1S/C17H19N5O2/c23-16(19-13-14-7-2-1-3-8-14)18-10-6-12-22-17(24)21-11-5-4-9-15(21)20-22/h1-5,7-9,11H,6,10,12-13H2,(H2,18,19,23)
InChIKeySZMKKNSLLWJEDG-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.39
Rot. Bonds6

About 1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (PubChem CID 47075726) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
PubChem CID47075726
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESO=C(NCCCn1nc2ccccn2c1=O)NCc1ccccc1
InChIInChI=1S/C17H19N5O2/c23-16(19-13-14-7-2-1-3-8-14)18-10-6-12-22-17(24)21-11-5-4-9-15(21)20-22/h1-5,7-9,11H,6,10,12-13H2,(H2,18,19,23)
InChIKeySZMKKNSLLWJEDG-UHFFFAOYSA-N
XLogP1.39
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The IUPAC name of 1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (CID 47075726) is 1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The canonical SMILES for 1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is O=C(NCCCn1nc2ccccn2c1=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The InChIKey is SZMKKNSLLWJEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c23-16(19-13-14-7-2-1-3-8-14)18-10-6-12-22-17(24)21-11-5-4-9-15(21)20-22/h1-5,7-9,11H,6,10,12-13H2,(H2,18,19,23).
What are the key properties of 1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea has a molecular weight of 325.37 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is sourced from PubChem (CID 47075726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).