6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione

C16H23BrF3N3O2 — CID 68581798

IUPAC6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(Br)nn(CCCC2CCCCC2)c(=O)n1CCCC(F)(F)F
InChIInChI=1S/C16H23BrF3N3O2/c17-13-14(24)22(10-5-9-16(18,19)20)15(25)23(21-13)11-4-8-12-6-2-1-3-7-12/h12H,1-11H2
InChIKeyNABWDDNAMAPOSB-UHFFFAOYSA-N
MW426.28 g/mol
LogP3.87
Rot. Bonds7

About 6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione

6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione (PubChem CID 68581798) has the molecular formula C16H23BrF3N3O2 and a molecular weight of 426.28 g/mol. Its IUPAC name is 6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
PubChem CID68581798
Molecular FormulaC16H23BrF3N3O2
Molecular Weight426.28 g/mol
Exact Mass425.09
IUPAC Name6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(Br)nn(CCCC2CCCCC2)c(=O)n1CCCC(F)(F)F
InChIInChI=1S/C16H23BrF3N3O2/c17-13-14(24)22(10-5-9-16(18,19)20)15(25)23(21-13)11-4-8-12-6-2-1-3-7-12/h12H,1-11H2
InChIKeyNABWDDNAMAPOSB-UHFFFAOYSA-N
XLogP3.87
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione (CID 68581798) is 6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione is O=c1c(Br)nn(CCCC2CCCCC2)c(=O)n1CCCC(F)(F)F.
What is the InChIKey of 6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The InChIKey is NABWDDNAMAPOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF3N3O2/c17-13-14(24)22(10-5-9-16(18,19)20)15(25)23(21-13)11-4-8-12-6-2-1-3-7-12/h12H,1-11H2.
What are the key properties of 6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione has a molecular weight of 426.28 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-cyclohexylpropyl)-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68581798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).