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

C13H13N5O — CID 114455385

IUPAC2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(-c3cc(N)ccc3C)nc2n1
InChIInChI=1S/C13H13N5O/c1-7-3-4-9(14)6-10(7)12-16-13-15-8(2)5-11(19)18(13)17-12/h3-6H,14H2,1-2H3,(H,15,16,17)
InChIKeyGLELFHQGHWNIGL-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.28
Rot. Bonds1

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

2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 114455385) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID114455385
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(-c3cc(N)ccc3C)nc2n1
InChIInChI=1S/C13H13N5O/c1-7-3-4-9(14)6-10(7)12-16-13-15-8(2)5-11(19)18(13)17-12/h3-6H,14H2,1-2H3,(H,15,16,17)
InChIKeyGLELFHQGHWNIGL-UHFFFAOYSA-N
XLogP1.28
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 114455385) is 2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(-c3cc(N)ccc3C)nc2n1.
What is the InChIKey of 2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GLELFHQGHWNIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-7-3-4-9(14)6-10(7)12-16-13-15-8(2)5-11(19)18(13)17-12/h3-6H,14H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 255.28 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 114455385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).