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

C22H21ClN4O2 — CID 58448326

IUPAC5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c(Cl)c1
InChIInChI=1S/C22H21ClN4O2/c1-22(2,3)15-9-10-18(17(23)11-15)29-13-16-12-19(28)27-21(24-16)25-20(26-27)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,24,25,26)
InChIKeyAOEZQEDYCAMKDQ-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.61
Rot. Bonds4

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

5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448326) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448326
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c(Cl)c1
InChIInChI=1S/C22H21ClN4O2/c1-22(2,3)15-9-10-18(17(23)11-15)29-13-16-12-19(28)27-21(24-16)25-20(26-27)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,24,25,26)
InChIKeyAOEZQEDYCAMKDQ-UHFFFAOYSA-N
XLogP4.61
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.61
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-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448326) is 5-[(4-tert-butyl-2-chlorophenoxy)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-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1ccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c(Cl)c1.
What is the InChIKey of 5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AOEZQEDYCAMKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-22(2,3)15-9-10-18(17(23)11-15)29-13-16-12-19(28)27-21(24-16)25-20(26-27)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,24,25,26).
What are the key properties of 5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 408.89 g/mol, XLogP of 4.61, 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-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).