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

C25H37F3N6O2 — CID 15229538

IUPAC2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione
SMILESCCCCn1nc(NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(CCCC)c1=O
InChIInChI=1S/C25H37F3N6O2/c1-3-5-13-33-23(35)22(30-34(24(33)36)14-6-4-2)29-11-8-12-31-15-17-32(18-16-31)21-10-7-9-20(19-21)25(26,27)28/h7,9-10,19H,3-6,8,11-18H2,1-2H3,(H,29,30)
InChIKeyMZLYAYRCQAKPMX-UHFFFAOYSA-N
MW510.61 g/mol
LogP3.65
Rot. Bonds12

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

2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione (PubChem CID 15229538) has the molecular formula C25H37F3N6O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is 2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione
PubChem CID15229538
Molecular FormulaC25H37F3N6O2
Molecular Weight510.61 g/mol
Exact Mass510.29
IUPAC Name2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione
SMILESCCCCn1nc(NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(CCCC)c1=O
InChIInChI=1S/C25H37F3N6O2/c1-3-5-13-33-23(35)22(30-34(24(33)36)14-6-4-2)29-11-8-12-31-15-17-32(18-16-31)21-10-7-9-20(19-21)25(26,27)28/h7,9-10,19H,3-6,8,11-18H2,1-2H3,(H,29,30)
InChIKeyMZLYAYRCQAKPMX-UHFFFAOYSA-N
XLogP3.65
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione (CID 15229538) is 2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione is CCCCn1nc(NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(CCCC)c1=O.
What is the InChIKey of 2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione?
The InChIKey is MZLYAYRCQAKPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N6O2/c1-3-5-13-33-23(35)22(30-34(24(33)36)14-6-4-2)29-11-8-12-31-15-17-32(18-16-31)21-10-7-9-20(19-21)25(26,27)28/h7,9-10,19H,3-6,8,11-18H2,1-2H3,(H,29,30).
What are the key properties of 2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione?
2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione has a molecular weight of 510.61 g/mol, XLogP of 3.65, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 15229538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).