6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H13ClN4O2 — CID 67415532

IUPAC6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(CCOc2ccc(Cl)cc2)c(C2=CC=C2)nc2nc[nH]n12
InChIInChI=1S/C17H13ClN4O2/c18-12-4-6-13(7-5-12)24-9-8-14-15(11-2-1-3-11)21-17-19-10-20-22(17)16(14)23/h1-7,10H,8-9H2,(H,19,20,21)
InChIKeyXUJVJZPFXIJWBD-UHFFFAOYSA-N
MW340.77 g/mol
LogP2.65
Rot. Bonds5

About 6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 67415532) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID67415532
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(CCOc2ccc(Cl)cc2)c(C2=CC=C2)nc2nc[nH]n12
InChIInChI=1S/C17H13ClN4O2/c18-12-4-6-13(7-5-12)24-9-8-14-15(11-2-1-3-11)21-17-19-10-20-22(17)16(14)23/h1-7,10H,8-9H2,(H,19,20,21)
InChIKeyXUJVJZPFXIJWBD-UHFFFAOYSA-N
XLogP2.65
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 67415532) is 6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c(CCOc2ccc(Cl)cc2)c(C2=CC=C2)nc2nc[nH]n12.
What is the InChIKey of 6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XUJVJZPFXIJWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-12-4-6-13(7-5-12)24-9-8-14-15(11-2-1-3-11)21-17-19-10-20-22(17)16(14)23/h1-7,10H,8-9H2,(H,19,20,21).
What are the key properties of 6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 340.77 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenoxy)ethyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 67415532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).