5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H14N4O2 — CID 17168536

IUPAC5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc(-c2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1
InChIInChI=1S/C18H14N4O2/c1-24-14-9-5-8-13(10-14)15-11-16(23)22-18(19-15)20-17(21-22)12-6-3-2-4-7-12/h2-11H,1H3,(H,19,20,21)
InChIKeyJHWFOTKKGZXIFH-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.76
Rot. Bonds3

About 5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 17168536) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID17168536
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc(-c2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1
InChIInChI=1S/C18H14N4O2/c1-24-14-9-5-8-13(10-14)15-11-16(23)22-18(19-15)20-17(21-22)12-6-3-2-4-7-12/h2-11H,1H3,(H,19,20,21)
InChIKeyJHWFOTKKGZXIFH-UHFFFAOYSA-N
XLogP2.76
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 17168536) is 5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1cccc(-c2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JHWFOTKKGZXIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-24-14-9-5-8-13(10-14)15-11-16(23)22-18(19-15)20-17(21-22)12-6-3-2-4-7-12/h2-11H,1H3,(H,19,20,21).
What are the key properties of 5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 318.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17168536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).