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

C4H3AlF3N3O2 — CID 149324152

IUPAC2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n([AlH2])nc1C(F)(F)F
InChIInChI=1S/C4H2F3N3O2.Al.2H/c5-4(6,7)1-2(11)8-3(12)10-9-1;;;/h(H2,8,10,11,12);;;/q;+1;;/p-1
InChIKeyYBAQTNDNIKFQAM-UHFFFAOYSA-M
MW209.06 g/mol
LogP-1.65
Rot. Bonds

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

2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 149324152) has the molecular formula C4H3AlF3N3O2 and a molecular weight of 209.06 g/mol. Its IUPAC name is 2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID149324152
Molecular FormulaC4H3AlF3N3O2
Molecular Weight209.06 g/mol
Exact Mass209.00
IUPAC Name2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n([AlH2])nc1C(F)(F)F
InChIInChI=1S/C4H2F3N3O2.Al.2H/c5-4(6,7)1-2(11)8-3(12)10-9-1;;;/h(H2,8,10,11,12);;;/q;+1;;/p-1
InChIKeyYBAQTNDNIKFQAM-UHFFFAOYSA-M
XLogP-1.65
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.06
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione (CID 149324152) is 2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n([AlH2])nc1C(F)(F)F.
What is the InChIKey of 2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is YBAQTNDNIKFQAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H2F3N3O2.Al.2H/c5-4(6,7)1-2(11)8-3(12)10-9-1;;;/h(H2,8,10,11,12);;;/q;+1;;/p-1.
What are the key properties of 2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione?
2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 209.06 g/mol, XLogP of -1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 149324152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).