1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea

C₁₅H₁₅ClN₆O₂ — CID 50794914

About 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea

1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea (PubChem CID 50794914) has the molecular formula C₁₅H₁₅ClN₆O₂ and a molecular weight of 346.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea
• PubChem CID: 50794914
• Molecular Formula: C₁₅H₁₅ClN₆O₂
• Molecular Weight: 346.78 g/mol
• Exact Mass: 346.09
• IUPAC Name: 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea
• SMILES: CCCc1nc2nc[nH]n2c(=O)c1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C15H15ClN6O2/c1-2-5-11-12(13(23)22-14(19-11)17-8-18-22)21-15(24)20-10-7-4-3-6-9(10)16/h3-4,6-8H,2,5H2,1H3,(H,17,18,19)(H2,20,21,24)
• InChIKey: IOSDACXNHXFXAK-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 104.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.78
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea?

The IUPAC name of 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea (CID 50794914) is 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea.

What is the SMILES notation for 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea?

The canonical SMILES for 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea is CCCc1nc2nc[nH]n2c(=O)c1NC(=O)Nc1ccccc1Cl.

What is the InChIKey of 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea?

The InChIKey is IOSDACXNHXFXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O2/c1-2-5-11-12(13(23)22-14(19-11)17-8-18-22)21-15(24)20-10-7-4-3-6-9(10)16/h3-4,6-8H,2,5H2,1H3,(H,17,18,19)(H2,20,21,24).

What are the key properties of 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea?

1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea has a molecular weight of 346.78 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea is sourced from PubChem (CID 50794914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50794914 — identifiers, structure, computed properties (public domain)

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