3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one

C23H21N5O3 — CID 133289613

IUPAC3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one
SMILESO=C1NCCCCC1Oc1ccc(Oc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIInChI=1S/C23H21N5O3/c29-22-20(8-4-5-13-24-22)30-17-9-11-18(12-10-17)31-21-14-19(16-6-2-1-3-7-16)27-23-25-15-26-28(21)23/h1-3,6-7,9-12,14-15,20H,4-5,8,13H2,(H,24,29)
InChIKeyJXRLOZSBVURCDH-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.63
Rot. Bonds5

About 3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one

3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one (PubChem CID 133289613) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one
PubChem CID133289613
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one
SMILESO=C1NCCCCC1Oc1ccc(Oc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIInChI=1S/C23H21N5O3/c29-22-20(8-4-5-13-24-22)30-17-9-11-18(12-10-17)31-21-14-19(16-6-2-1-3-7-16)27-23-25-15-26-28(21)23/h1-3,6-7,9-12,14-15,20H,4-5,8,13H2,(H,24,29)
InChIKeyJXRLOZSBVURCDH-UHFFFAOYSA-N
XLogP3.63
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one?
The IUPAC name of 3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one (CID 133289613) is 3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one.
What is the SMILES notation for 3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one?
The canonical SMILES for 3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one is O=C1NCCCCC1Oc1ccc(Oc2cc(-c3ccccc3)nc3ncnn23)cc1.
What is the InChIKey of 3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one?
The InChIKey is JXRLOZSBVURCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c29-22-20(8-4-5-13-24-22)30-17-9-11-18(12-10-17)31-21-14-19(16-6-2-1-3-7-16)27-23-25-15-26-28(21)23/h1-3,6-7,9-12,14-15,20H,4-5,8,13H2,(H,24,29).
What are the key properties of 3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one?
3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one has a molecular weight of 415.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one is sourced from PubChem (CID 133289613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).