7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione

C13H11N5O2 — CID 614801

IUPAC7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione
SMILESCC1=Nn2c(nnc(-c3ccccc3)c2=O)NC(=O)C1
InChIInChI=1S/C13H11N5O2/c1-8-7-10(19)14-13-16-15-11(12(20)18(13)17-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,16,19)
InChIKeyKWPNEKJRAIMGSR-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.87
Rot. Bonds1

About 7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione

7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione (PubChem CID 614801) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione.

Molecular Properties

Compound Name7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione
PubChem CID614801
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione
SMILESCC1=Nn2c(nnc(-c3ccccc3)c2=O)NC(=O)C1
InChIInChI=1S/C13H11N5O2/c1-8-7-10(19)14-13-16-15-11(12(20)18(13)17-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,16,19)
InChIKeyKWPNEKJRAIMGSR-UHFFFAOYSA-N
XLogP0.87
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione?
The IUPAC name of 7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione (CID 614801) is 7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione.
What is the SMILES notation for 7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione?
The canonical SMILES for 7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione is CC1=Nn2c(nnc(-c3ccccc3)c2=O)NC(=O)C1.
What is the InChIKey of 7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione?
The InChIKey is KWPNEKJRAIMGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-8-7-10(19)14-13-16-15-11(12(20)18(13)17-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,16,19).
What are the key properties of 7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione?
7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione has a molecular weight of 269.26 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-phenyl-8,10-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazepine-4,9-dione is sourced from PubChem (CID 614801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).