5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C23H23ClN4O2 — CID 91447090

IUPAC5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(C)(C)c1ccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c(Cl)c1
InChIInChI=1S/C23H23ClN4O2/c1-4-23(2,3)16-10-11-19(18(24)12-16)30-14-17-13-20(29)28-22(25-17)26-21(27-28)15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3,(H,25,26,27)
InChIKeyBDLJEWDPIBNIHE-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.00
Rot. Bonds6

About 5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91447090) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID91447090
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(C)(C)c1ccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c(Cl)c1
InChIInChI=1S/C23H23ClN4O2/c1-4-23(2,3)16-10-11-19(18(24)12-16)30-14-17-13-20(29)28-22(25-17)26-21(27-28)15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3,(H,25,26,27)
InChIKeyBDLJEWDPIBNIHE-UHFFFAOYSA-N
XLogP5.00
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91447090) is 5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC(C)(C)c1ccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c(Cl)c1.
What is the InChIKey of 5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BDLJEWDPIBNIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-4-23(2,3)16-10-11-19(18(24)12-16)30-14-17-13-20(29)28-22(25-17)26-21(27-28)15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3,(H,25,26,27).
What are the key properties of 5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 422.92 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91447090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).