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

C21H26N4O2 — CID 51352577

IUPAC5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)C1CCCCC1
InChIInChI=1S/C21H26N4O2/c1-2-18(15-9-5-3-6-10-15)27-14-17-13-19(26)25-21(22-17)23-20(24-25)16-11-7-4-8-12-16/h4,7-8,11-13,15,18H,2-3,5-6,9-10,14H2,1H3,(H,22,23,24)
InChIKeyJMRSTXJUOHIRIU-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.96
Rot. Bonds6

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

5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 51352577) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID51352577
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)C1CCCCC1
InChIInChI=1S/C21H26N4O2/c1-2-18(15-9-5-3-6-10-15)27-14-17-13-19(26)25-21(22-17)23-20(24-25)16-11-7-4-8-12-16/h4,7-8,11-13,15,18H,2-3,5-6,9-10,14H2,1H3,(H,22,23,24)
InChIKeyJMRSTXJUOHIRIU-UHFFFAOYSA-N
XLogP3.96
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 51352577) is 5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC(OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)C1CCCCC1.
What is the InChIKey of 5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JMRSTXJUOHIRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-18(15-9-5-3-6-10-15)27-14-17-13-19(26)25-21(22-17)23-20(24-25)16-11-7-4-8-12-16/h4,7-8,11-13,15,18H,2-3,5-6,9-10,14H2,1H3,(H,22,23,24).
What are the key properties of 5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 366.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclohexylpropoxymethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51352577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).