5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C23H21ClN4O2 — CID 118629678

IUPAC5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2nc3nc(COc4cccc(Cl)c4C4CCC4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C23H21ClN4O2/c1-14-8-10-16(11-9-14)22-26-23-25-17(12-20(29)28(23)27-22)13-30-19-7-3-6-18(24)21(19)15-4-2-5-15/h3,6-12,15H,2,4-5,13H2,1H3,(H,25,26,27)
InChIKeyPPNTXVUWPFPBST-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.89
Rot. Bonds5

About 5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118629678) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118629678
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2nc3nc(COc4cccc(Cl)c4C4CCC4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C23H21ClN4O2/c1-14-8-10-16(11-9-14)22-26-23-25-17(12-20(29)28(23)27-22)13-30-19-7-3-6-18(24)21(19)15-4-2-5-15/h3,6-12,15H,2,4-5,13H2,1H3,(H,25,26,27)
InChIKeyPPNTXVUWPFPBST-UHFFFAOYSA-N
XLogP4.89
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118629678) is 5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(-c2nc3nc(COc4cccc(Cl)c4C4CCC4)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PPNTXVUWPFPBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-14-8-10-16(11-9-14)22-26-23-25-17(12-20(29)28(23)27-22)13-30-19-7-3-6-18(24)21(19)15-4-2-5-15/h3,6-12,15H,2,4-5,13H2,1H3,(H,25,26,27).
What are the key properties of 5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 420.90 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-cyclobutylphenoxy)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118629678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).