5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C18H15N5O — CID 54582022

IUPAC5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)cc2nn(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C18H15N5O/c19-17-20-15(14-9-5-2-6-10-14)11-16-21-22(18(24)23(16)17)12-13-7-3-1-4-8-13/h1-11H,12H2,(H2,19,20)
InChIKeyJBMVASQZBRFOLA-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.19
Rot. Bonds3

About 5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 54582022) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID54582022
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)cc2nn(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C18H15N5O/c19-17-20-15(14-9-5-2-6-10-14)11-16-21-22(18(24)23(16)17)12-13-7-3-1-4-8-13/h1-11H,12H2,(H2,19,20)
InChIKeyJBMVASQZBRFOLA-UHFFFAOYSA-N
XLogP2.19
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 54582022) is 5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccccc2)cc2nn(Cc3ccccc3)c(=O)n12.
What is the InChIKey of 5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is JBMVASQZBRFOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c19-17-20-15(14-9-5-2-6-10-14)11-16-21-22(18(24)23(16)17)12-13-7-3-1-4-8-13/h1-11H,12H2,(H2,19,20).
What are the key properties of 5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 317.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 54582022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).