6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione

C12H7N7O3 — CID 135439499

IUPAC6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1nc2[nH]c3c(-c4n[nH]c(=O)[nH]c4=O)cccc3c2n[nH]1
InChIInChI=1S/C12H7N7O3/c20-10-8(17-19-12(22)15-10)5-3-1-2-4-6(5)13-9-7(4)16-18-11(21)14-9/h1-3H,(H2,13,14,18,21)(H2,15,19,20,22)
InChIKeyNDEFUAKASPWEGP-UHFFFAOYSA-N
MW297.23 g/mol
LogP-0.76
Rot. Bonds1

About 6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione

6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 135439499) has the molecular formula C12H7N7O3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione
PubChem CID135439499
Molecular FormulaC12H7N7O3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1nc2[nH]c3c(-c4n[nH]c(=O)[nH]c4=O)cccc3c2n[nH]1
InChIInChI=1S/C12H7N7O3/c20-10-8(17-19-12(22)15-10)5-3-1-2-4-6(5)13-9-7(4)16-18-11(21)14-9/h1-3H,(H2,13,14,18,21)(H2,15,19,20,22)
InChIKeyNDEFUAKASPWEGP-UHFFFAOYSA-N
XLogP-0.76
TPSA153.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione (CID 135439499) is 6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione is O=c1nc2[nH]c3c(-c4n[nH]c(=O)[nH]c4=O)cccc3c2n[nH]1.
What is the InChIKey of 6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is NDEFUAKASPWEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N7O3/c20-10-8(17-19-12(22)15-10)5-3-1-2-4-6(5)13-9-7(4)16-18-11(21)14-9/h1-3H,(H2,13,14,18,21)(H2,15,19,20,22).
What are the key properties of 6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione?
6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 297.23 g/mol, XLogP of -0.76, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxo-2,5-dihydro-[1,2,4]triazino[5,6-b]indol-6-yl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 135439499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).