4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione

C21H29F3N6O2 — CID 15229544

IUPAC4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione
SMILESCCCCn1c(=O)[nH]nc(NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=O
InChIInChI=1S/C21H29F3N6O2/c1-2-3-10-30-19(31)18(26-27-20(30)32)25-8-5-9-28-11-13-29(14-12-28)17-7-4-6-16(15-17)21(22,23)24/h4,6-7,15H,2-3,5,8-14H2,1H3,(H,25,26)(H,27,32)
InChIKeyJNGQWYYDICZTRN-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.37
Rot. Bonds9

About 4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione

4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 15229544) has the molecular formula C21H29F3N6O2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione
PubChem CID15229544
Molecular FormulaC21H29F3N6O2
Molecular Weight454.50 g/mol
Exact Mass454.23
IUPAC Name4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione
SMILESCCCCn1c(=O)[nH]nc(NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=O
InChIInChI=1S/C21H29F3N6O2/c1-2-3-10-30-19(31)18(26-27-20(30)32)25-8-5-9-28-11-13-29(14-12-28)17-7-4-6-16(15-17)21(22,23)24/h4,6-7,15H,2-3,5,8-14H2,1H3,(H,25,26)(H,27,32)
InChIKeyJNGQWYYDICZTRN-UHFFFAOYSA-N
XLogP2.37
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione (CID 15229544) is 4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione is CCCCn1c(=O)[nH]nc(NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=O.
What is the InChIKey of 4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is JNGQWYYDICZTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6O2/c1-2-3-10-30-19(31)18(26-27-20(30)32)25-8-5-9-28-11-13-29(14-12-28)17-7-4-6-16(15-17)21(22,23)24/h4,6-7,15H,2-3,5,8-14H2,1H3,(H,25,26)(H,27,32).
What are the key properties of 4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione?
4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 454.50 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 15229544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).