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

C18H23F3N6O2 — CID 15229548

IUPAC6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)[nH]1
InChIInChI=1S/C18H23F3N6O2/c19-18(20,21)13-4-3-5-14(12-13)27-10-8-26(9-11-27)7-2-1-6-22-15-16(28)23-17(29)25-24-15/h3-5,12H,1-2,6-11H2,(H,22,24)(H2,23,25,28,29)
InChIKeyQEJKYSLKXNWBIH-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.49
Rot. Bonds7

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

6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 15229548) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione
PubChem CID15229548
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Name6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)[nH]1
InChIInChI=1S/C18H23F3N6O2/c19-18(20,21)13-4-3-5-14(12-13)27-10-8-26(9-11-27)7-2-1-6-22-15-16(28)23-17(29)25-24-15/h3-5,12H,1-2,6-11H2,(H,22,24)(H2,23,25,28,29)
InChIKeyQEJKYSLKXNWBIH-UHFFFAOYSA-N
XLogP1.49
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
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 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione (CID 15229548) is 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)[nH]1.
What is the InChIKey of 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is QEJKYSLKXNWBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2/c19-18(20,21)13-4-3-5-14(12-13)27-10-8-26(9-11-27)7-2-1-6-22-15-16(28)23-17(29)25-24-15/h3-5,12H,1-2,6-11H2,(H,22,24)(H2,23,25,28,29).
What are the key properties of 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione?
6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 412.42 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 15229548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).