5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C23H24N4O2 — CID 46208817

IUPAC5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(C(C)(C)C)ccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C23H24N4O2/c1-15-12-17(23(2,3)4)10-11-19(15)29-14-18-13-20(28)27-22(24-18)25-21(26-27)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H,24,25,26)
InChIKeyTXDJELANBHFTDX-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.27
Rot. Bonds4

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

5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 46208817) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID46208817
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(C(C)(C)C)ccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C23H24N4O2/c1-15-12-17(23(2,3)4)10-11-19(15)29-14-18-13-20(28)27-22(24-18)25-21(26-27)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H,24,25,26)
InChIKeyTXDJELANBHFTDX-UHFFFAOYSA-N
XLogP4.27
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 46208817) is 5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(C(C)(C)C)ccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is TXDJELANBHFTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15-12-17(23(2,3)4)10-11-19(15)29-14-18-13-20(28)27-22(24-18)25-21(26-27)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H,24,25,26).
What are the key properties of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 388.47 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46208817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).