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

C11H9ClN6O — CID 136824658

IUPAC2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
SMILESNc1nc2nc(Cc3ccc(Cl)cc3)[nH]c(=O)n2n1
InChIInChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-8-14-10-16-9(13)17-18(10)11(19)15-8/h1-4H,5H2,(H3,13,14,15,16,17,19)
InChIKeyGHKHQUODQJJUKX-UHFFFAOYSA-N
MW276.69 g/mol
LogP0.64
Rot. Bonds2

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

2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 136824658) has the molecular formula C11H9ClN6O and a molecular weight of 276.69 g/mol. Its IUPAC name is 2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID136824658
Molecular FormulaC11H9ClN6O
Molecular Weight276.69 g/mol
Exact Mass276.05
IUPAC Name2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
SMILESNc1nc2nc(Cc3ccc(Cl)cc3)[nH]c(=O)n2n1
InChIInChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-8-14-10-16-9(13)17-18(10)11(19)15-8/h1-4H,5H2,(H3,13,14,15,16,17,19)
InChIKeyGHKHQUODQJJUKX-UHFFFAOYSA-N
XLogP0.64
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one (CID 136824658) is 2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one is Nc1nc2nc(Cc3ccc(Cl)cc3)[nH]c(=O)n2n1.
What is the InChIKey of 2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is GHKHQUODQJJUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-8-14-10-16-9(13)17-18(10)11(19)15-8/h1-4H,5H2,(H3,13,14,15,16,17,19).
What are the key properties of 2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 276.69 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-chlorophenyl)methyl]-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 136824658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).