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

C17H19N5O2 — CID 47075720

IUPAC1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESCc1ccc(NC(=O)NCCCn2nc3ccccn3c2=O)cc1
InChIInChI=1S/C17H19N5O2/c1-13-6-8-14(9-7-13)19-16(23)18-10-4-12-22-17(24)21-11-3-2-5-15(21)20-22/h2-3,5-9,11H,4,10,12H2,1H3,(H2,18,19,23)
InChIKeyUHRGWDPXDXWODG-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.02
Rot. Bonds5

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

1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (PubChem CID 47075720) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
PubChem CID47075720
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESCc1ccc(NC(=O)NCCCn2nc3ccccn3c2=O)cc1
InChIInChI=1S/C17H19N5O2/c1-13-6-8-14(9-7-13)19-16(23)18-10-4-12-22-17(24)21-11-3-2-5-15(21)20-22/h2-3,5-9,11H,4,10,12H2,1H3,(H2,18,19,23)
InChIKeyUHRGWDPXDXWODG-UHFFFAOYSA-N
XLogP2.02
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.02
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-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (CID 47075720) is 1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is Cc1ccc(NC(=O)NCCCn2nc3ccccn3c2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The InChIKey is UHRGWDPXDXWODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-13-6-8-14(9-7-13)19-16(23)18-10-4-12-22-17(24)21-11-3-2-5-15(21)20-22/h2-3,5-9,11H,4,10,12H2,1H3,(H2,18,19,23).
What are the key properties of 1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
1-(4-methylphenyl)-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 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is sourced from PubChem (CID 47075720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).