3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C16H12N12O4 — CID 135514898

IUPAC3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESNc1nnc2[nH]c(=O)c(C(C(=O)c3cccc(O)c3)c3nn4c(N)nnc4[nH]c3=O)nn12
InChIInChI=1S/C16H12N12O4/c17-13-21-23-15-19-11(31)8(25-27(13)15)7(10(30)5-2-1-3-6(29)4-5)9-12(32)20-16-24-22-14(18)28(16)26-9/h1-4,7,29H,(H2,17,21)(H2,18,22)(H,19,23,31)(H,20,24,32)
InChIKeyKEPTXTLJQLYWME-UHFFFAOYSA-N
MW436.35 g/mol
LogP-2.18
Rot. Bonds4

About 3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 135514898) has the molecular formula C16H12N12O4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID135514898
Molecular FormulaC16H12N12O4
Molecular Weight436.35 g/mol
Exact Mass436.11
IUPAC Name3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESNc1nnc2[nH]c(=O)c(C(C(=O)c3cccc(O)c3)c3nn4c(N)nnc4[nH]c3=O)nn12
InChIInChI=1S/C16H12N12O4/c17-13-21-23-15-19-11(31)8(25-27(13)15)7(10(30)5-2-1-3-6(29)4-5)9-12(32)20-16-24-22-14(18)28(16)26-9/h1-4,7,29H,(H2,17,21)(H2,18,22)(H,19,23,31)(H,20,24,32)
InChIKeyKEPTXTLJQLYWME-UHFFFAOYSA-N
XLogP-2.18
TPSA241.22 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 135514898) is 3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is Nc1nnc2[nH]c(=O)c(C(C(=O)c3cccc(O)c3)c3nn4c(N)nnc4[nH]c3=O)nn12.
What is the InChIKey of 3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is KEPTXTLJQLYWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N12O4/c17-13-21-23-15-19-11(31)8(25-27(13)15)7(10(30)5-2-1-3-6(29)4-5)9-12(32)20-16-24-22-14(18)28(16)26-9/h1-4,7,29H,(H2,17,21)(H2,18,22)(H,19,23,31)(H,20,24,32).
What are the key properties of 3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 436.35 g/mol, XLogP of -2.18, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[1-(3-amino-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)-2-(3-hydroxyphenyl)-2-oxoethyl]-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135514898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).