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

C16H15F2N5O2 — CID 47075722

IUPAC1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESO=C(NCCCn1nc2ccccn2c1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H15F2N5O2/c17-11-5-6-13(12(18)10-11)20-15(24)19-7-3-9-23-16(25)22-8-2-1-4-14(22)21-23/h1-2,4-6,8,10H,3,7,9H2,(H2,19,20,24)
InChIKeyGZYJQSAIFWPOEQ-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.99
Rot. Bonds5

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

1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (PubChem CID 47075722) has the molecular formula C16H15F2N5O2 and a molecular weight of 347.33 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
PubChem CID47075722
Molecular FormulaC16H15F2N5O2
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESO=C(NCCCn1nc2ccccn2c1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H15F2N5O2/c17-11-5-6-13(12(18)10-11)20-15(24)19-7-3-9-23-16(25)22-8-2-1-4-14(22)21-23/h1-2,4-6,8,10H,3,7,9H2,(H2,19,20,24)
InChIKeyGZYJQSAIFWPOEQ-UHFFFAOYSA-N
XLogP1.99
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.99
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-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (CID 47075722) is 1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is O=C(NCCCn1nc2ccccn2c1=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The InChIKey is GZYJQSAIFWPOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O2/c17-11-5-6-13(12(18)10-11)20-15(24)19-7-3-9-23-16(25)22-8-2-1-4-14(22)21-23/h1-2,4-6,8,10H,3,7,9H2,(H2,19,20,24).
What are the key properties of 1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea has a molecular weight of 347.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is sourced from PubChem (CID 47075722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).