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

C18H13ClN4O2 — CID 58448368

IUPAC5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2ccccc2Cl)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H13ClN4O2/c19-14-8-4-5-9-15(14)25-11-13-10-16(24)23-18(20-13)21-17(22-23)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,21,22)
InChIKeyMRMAYJFRIAMCDN-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.32
Rot. Bonds4

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

5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448368) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448368
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2ccccc2Cl)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H13ClN4O2/c19-14-8-4-5-9-15(14)25-11-13-10-16(24)23-18(20-13)21-17(22-23)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,21,22)
InChIKeyMRMAYJFRIAMCDN-UHFFFAOYSA-N
XLogP3.32
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448368) is 5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(COc2ccccc2Cl)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MRMAYJFRIAMCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c19-14-8-4-5-9-15(14)25-11-13-10-16(24)23-18(20-13)21-17(22-23)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,21,22).
What are the key properties of 5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 352.78 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).