5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H24N4O2 — CID 51352639

IUPAC5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)C1CCCCC1
InChIInChI=1S/C20H24N4O2/c1-14(15-8-4-2-5-9-15)26-13-17-12-18(25)24-20(21-17)22-19(23-24)16-10-6-3-7-11-16/h3,6-7,10-12,14-15H,2,4-5,8-9,13H2,1H3,(H,21,22,23)
InChIKeyCAHBWSIQWRVWKC-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.57
Rot. Bonds5

About 5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 51352639) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID51352639
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)C1CCCCC1
InChIInChI=1S/C20H24N4O2/c1-14(15-8-4-2-5-9-15)26-13-17-12-18(25)24-20(21-17)22-19(23-24)16-10-6-3-7-11-16/h3,6-7,10-12,14-15H,2,4-5,8-9,13H2,1H3,(H,21,22,23)
InChIKeyCAHBWSIQWRVWKC-UHFFFAOYSA-N
XLogP3.57
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 51352639) is 5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)C1CCCCC1.
What is the InChIKey of 5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CAHBWSIQWRVWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-14(15-8-4-2-5-9-15)26-13-17-12-18(25)24-20(21-17)22-19(23-24)16-10-6-3-7-11-16/h3,6-7,10-12,14-15H,2,4-5,8-9,13H2,1H3,(H,21,22,23).
What are the key properties of 5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 352.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclohexylethoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51352639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).