2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione

C9H13F3N4O2 — CID 79040966

IUPAC2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione
SMILESCn1nc(NCCCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C9H13F3N4O2/c1-15-7(17)6(14-16(2)8(15)18)13-5-3-4-9(10,11)12/h3-5H2,1-2H3,(H,13,14)
InChIKeyIGYOEDZTMCCZGZ-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.23
Rot. Bonds4

About 2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione

2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione (PubChem CID 79040966) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione
PubChem CID79040966
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione
SMILESCn1nc(NCCCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C9H13F3N4O2/c1-15-7(17)6(14-16(2)8(15)18)13-5-3-4-9(10,11)12/h3-5H2,1-2H3,(H,13,14)
InChIKeyIGYOEDZTMCCZGZ-UHFFFAOYSA-N
XLogP0.23
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione (CID 79040966) is 2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione is Cn1nc(NCCCC(F)(F)F)c(=O)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione?
The InChIKey is IGYOEDZTMCCZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-15-7(17)6(14-16(2)8(15)18)13-5-3-4-9(10,11)12/h3-5H2,1-2H3,(H,13,14).
What are the key properties of 2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione?
2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione has a molecular weight of 266.22 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 79040966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).