2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one

C12H12N6O — CID 136824655

IUPAC2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
SMILESNc1nc2nc(CCc3ccccc3)[nH]c(=O)n2n1
InChIInChI=1S/C12H12N6O/c13-10-16-11-14-9(15-12(19)18(11)17-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,13,14,15,16,17,19)
InChIKeyPIKSUYMFDBTNON-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.18
Rot. Bonds3

About 2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one

2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 136824655) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID136824655
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
SMILESNc1nc2nc(CCc3ccccc3)[nH]c(=O)n2n1
InChIInChI=1S/C12H12N6O/c13-10-16-11-14-9(15-12(19)18(11)17-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,13,14,15,16,17,19)
InChIKeyPIKSUYMFDBTNON-UHFFFAOYSA-N
XLogP0.18
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one (CID 136824655) is 2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one is Nc1nc2nc(CCc3ccccc3)[nH]c(=O)n2n1.
What is the InChIKey of 2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is PIKSUYMFDBTNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c13-10-16-11-14-9(15-12(19)18(11)17-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,13,14,15,16,17,19).
What are the key properties of 2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 256.27 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 136824655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).