4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one

C16H16N6O — CID 18382509

IUPAC4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one
SMILESCCn1c(=O)c2[nH]cnc2n2nc(CCc3ccccc3)nc12
InChIInChI=1S/C16H16N6O/c1-2-21-15(23)13-14(18-10-17-13)22-16(21)19-12(20-22)9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,18)
InChIKeyKWLUYIZCQHRXDM-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.57
Rot. Bonds4

About 4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one

4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one (PubChem CID 18382509) has the molecular formula C16H16N6O and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one.

Molecular Properties

Compound Name4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one
PubChem CID18382509
Molecular FormulaC16H16N6O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one
SMILESCCn1c(=O)c2[nH]cnc2n2nc(CCc3ccccc3)nc12
InChIInChI=1S/C16H16N6O/c1-2-21-15(23)13-14(18-10-17-13)22-16(21)19-12(20-22)9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,18)
InChIKeyKWLUYIZCQHRXDM-UHFFFAOYSA-N
XLogP1.57
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
The IUPAC name of 4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one (CID 18382509) is 4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one.
What is the SMILES notation for 4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
The canonical SMILES for 4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one is CCn1c(=O)c2[nH]cnc2n2nc(CCc3ccccc3)nc12.
What is the InChIKey of 4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
The InChIKey is KWLUYIZCQHRXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-2-21-15(23)13-14(18-10-17-13)22-16(21)19-12(20-22)9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one has a molecular weight of 308.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-phenylethyl)-6H-[1,2,4]triazolo[5,1-b]purin-5-one is sourced from PubChem (CID 18382509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).