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

C13H14FN5O2 — CID 4318516

IUPAC6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(N2CCN(c3ccccc3F)CC2)c(=O)[nH]1
InChIInChI=1S/C13H14FN5O2/c14-9-3-1-2-4-10(9)18-5-7-19(8-6-18)11-12(20)15-13(21)17-16-11/h1-4H,5-8H2,(H2,15,17,20,21)
InChIKeyPKBXUAPPMDQFOS-UHFFFAOYSA-N
MW291.29 g/mol
LogP-0.08
Rot. Bonds2

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

6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 4318516) has the molecular formula C13H14FN5O2 and a molecular weight of 291.29 g/mol. Its IUPAC name is 6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
PubChem CID4318516
Molecular FormulaC13H14FN5O2
Molecular Weight291.29 g/mol
Exact Mass291.11
IUPAC Name6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(N2CCN(c3ccccc3F)CC2)c(=O)[nH]1
InChIInChI=1S/C13H14FN5O2/c14-9-3-1-2-4-10(9)18-5-7-19(8-6-18)11-12(20)15-13(21)17-16-11/h1-4H,5-8H2,(H2,15,17,20,21)
InChIKeyPKBXUAPPMDQFOS-UHFFFAOYSA-N
XLogP-0.08
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione (CID 4318516) is 6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(N2CCN(c3ccccc3F)CC2)c(=O)[nH]1.
What is the InChIKey of 6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is PKBXUAPPMDQFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O2/c14-9-3-1-2-4-10(9)18-5-7-19(8-6-18)11-12(20)15-13(21)17-16-11/h1-4H,5-8H2,(H2,15,17,20,21).
What are the key properties of 6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 291.29 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-fluorophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 4318516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).