4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione

C6H5AlF3N3O3 — CID 152799787

IUPAC4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCC(=O)n1c(=O)c(C(F)(F)F)nn([AlH2])c1=O
InChIInChI=1S/C6H4F3N3O3.Al.2H/c1-2(13)12-4(14)3(6(7,8)9)10-11-5(12)15;;;/h1H3,(H,11,14,15);;;/q;+1;;/p-1
InChIKeySNDOXRBGTXQNIZ-UHFFFAOYSA-M
MW251.10 g/mol
LogP-1.52
Rot. Bonds

About 4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione

4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 152799787) has the molecular formula C6H5AlF3N3O3 and a molecular weight of 251.10 g/mol. Its IUPAC name is 4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID152799787
Molecular FormulaC6H5AlF3N3O3
Molecular Weight251.10 g/mol
Exact Mass251.01
IUPAC Name4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCC(=O)n1c(=O)c(C(F)(F)F)nn([AlH2])c1=O
InChIInChI=1S/C6H4F3N3O3.Al.2H/c1-2(13)12-4(14)3(6(7,8)9)10-11-5(12)15;;;/h1H3,(H,11,14,15);;;/q;+1;;/p-1
InChIKeySNDOXRBGTXQNIZ-UHFFFAOYSA-M
XLogP-1.52
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.10
LogP ≤ 5-1.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione (CID 152799787) is 4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione is CC(=O)n1c(=O)c(C(F)(F)F)nn([AlH2])c1=O.
What is the InChIKey of 4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is SNDOXRBGTXQNIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4F3N3O3.Al.2H/c1-2(13)12-4(14)3(6(7,8)9)10-11-5(12)15;;;/h1H3,(H,11,14,15);;;/q;+1;;/p-1.
What are the key properties of 4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione?
4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 251.10 g/mol, XLogP of -1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 152799787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).