7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H14N4O2 — CID 66274471

IUPAC7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(CC(O)c2ccccc2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H14N4O2/c1-9-15-11(8-13-16-17-14(20)18(9)13)7-12(19)10-5-3-2-4-6-10/h2-6,8,12,19H,7H2,1H3,(H,17,20)
InChIKeyXIZDJNXHZGGIDP-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.00
Rot. Bonds3

About 7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66274471) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66274471
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(CC(O)c2ccccc2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H14N4O2/c1-9-15-11(8-13-16-17-14(20)18(9)13)7-12(19)10-5-3-2-4-6-10/h2-6,8,12,19H,7H2,1H3,(H,17,20)
InChIKeyXIZDJNXHZGGIDP-UHFFFAOYSA-N
XLogP1.00
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66274471) is 7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(CC(O)c2ccccc2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XIZDJNXHZGGIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-9-15-11(8-13-16-17-14(20)18(9)13)7-12(19)10-5-3-2-4-6-10/h2-6,8,12,19H,7H2,1H3,(H,17,20).
What are the key properties of 7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 270.29 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66274471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).