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

C16H16ClN5O2 — CID 47075730

IUPAC1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESO=C(NCCCn1nc2ccccn2c1=O)Nc1ccccc1Cl
InChIInChI=1S/C16H16ClN5O2/c17-12-6-1-2-7-13(12)19-15(23)18-9-5-11-22-16(24)21-10-4-3-8-14(21)20-22/h1-4,6-8,10H,5,9,11H2,(H2,18,19,23)
InChIKeyAVMCLJPJNDECDM-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.36
Rot. Bonds5

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

1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (PubChem CID 47075730) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
PubChem CID47075730
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESO=C(NCCCn1nc2ccccn2c1=O)Nc1ccccc1Cl
InChIInChI=1S/C16H16ClN5O2/c17-12-6-1-2-7-13(12)19-15(23)18-9-5-11-22-16(24)21-10-4-3-8-14(21)20-22/h1-4,6-8,10H,5,9,11H2,(H2,18,19,23)
InChIKeyAVMCLJPJNDECDM-UHFFFAOYSA-N
XLogP2.36
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.36
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-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (CID 47075730) is 1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is O=C(NCCCn1nc2ccccn2c1=O)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The InChIKey is AVMCLJPJNDECDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c17-12-6-1-2-7-13(12)19-15(23)18-9-5-11-22-16(24)21-10-4-3-8-14(21)20-22/h1-4,6-8,10H,5,9,11H2,(H2,18,19,23).
What are the key properties of 1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea has a molecular weight of 345.79 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is sourced from PubChem (CID 47075730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).