5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C23H23ClN4O3 — CID 51352771

IUPAC5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1OC(C)(C)COCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C23H23ClN4O3/c1-15-18(24)10-7-11-19(15)31-23(2,3)14-30-13-17-12-20(29)28-22(25-17)26-21(27-28)16-8-5-4-6-9-16/h4-12H,13-14H2,1-3H3,(H,25,26,27)
InChIKeyQTANRYCKBXXXLG-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.42
Rot. Bonds7

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

5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 51352771) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID51352771
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1OC(C)(C)COCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C23H23ClN4O3/c1-15-18(24)10-7-11-19(15)31-23(2,3)14-30-13-17-12-20(29)28-22(25-17)26-21(27-28)16-8-5-4-6-9-16/h4-12H,13-14H2,1-3H3,(H,25,26,27)
InChIKeyQTANRYCKBXXXLG-UHFFFAOYSA-N
XLogP4.42
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 51352771) is 5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1c(Cl)cccc1OC(C)(C)COCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QTANRYCKBXXXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-15-18(24)10-7-11-19(15)31-23(2,3)14-30-13-17-12-20(29)28-22(25-17)26-21(27-28)16-8-5-4-6-9-16/h4-12H,13-14H2,1-3H3,(H,25,26,27).
What are the key properties of 5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 438.92 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51352771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).