6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one

C6H7AlF3N3O — CID 147562569

IUPAC6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one
SMILESCCn1c(C(F)(F)F)nnc([AlH2])c1=O
InChIInChI=1S/C6H5F3N3O.Al.2H/c1-2-12-4(13)3-10-11-5(12)6(7,8)9;;;/h2H2,1H3;;;
InChIKeyFSXYJSZPYZXIFZ-UHFFFAOYSA-N
MW221.12 g/mol
LogP-1.06
Rot. Bonds1

About 6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one

6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one (PubChem CID 147562569) has the molecular formula C6H7AlF3N3O and a molecular weight of 221.12 g/mol. Its IUPAC name is 6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one
PubChem CID147562569
Molecular FormulaC6H7AlF3N3O
Molecular Weight221.12 g/mol
Exact Mass221.04
IUPAC Name6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one
SMILESCCn1c(C(F)(F)F)nnc([AlH2])c1=O
InChIInChI=1S/C6H5F3N3O.Al.2H/c1-2-12-4(13)3-10-11-5(12)6(7,8)9;;;/h2H2,1H3;;;
InChIKeyFSXYJSZPYZXIFZ-UHFFFAOYSA-N
XLogP-1.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one?
The IUPAC name of 6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one (CID 147562569) is 6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one?
The canonical SMILES for 6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one is CCn1c(C(F)(F)F)nnc([AlH2])c1=O.
What is the InChIKey of 6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one?
The InChIKey is FSXYJSZPYZXIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N3O.Al.2H/c1-2-12-4(13)3-10-11-5(12)6(7,8)9;;;/h2H2,1H3;;;.
What are the key properties of 6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one?
6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one has a molecular weight of 221.12 g/mol, XLogP of -1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-alumanyl-4-ethyl-3-(trifluoromethyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 147562569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).