1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione

C10H11F3N4O2 — CID 64577522

IUPAC1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O2/c1-6(18)4-8(19)16-2-3-17-7(5-16)14-15-9(17)10(11,12)13/h2-5H2,1H3
InChIKeyJDNHMHHIYRWSRV-UHFFFAOYSA-N
MW276.22 g/mol
LogP0.62
Rot. Bonds2

About 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione

1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione (PubChem CID 64577522) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
PubChem CID64577522
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O2/c1-6(18)4-8(19)16-2-3-17-7(5-16)14-15-9(17)10(11,12)13/h2-5H2,1H3
InChIKeyJDNHMHHIYRWSRV-UHFFFAOYSA-N
XLogP0.62
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione?
The IUPAC name of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione (CID 64577522) is 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione.
What is the SMILES notation for 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione?
The canonical SMILES for 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione is CC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione?
The InChIKey is JDNHMHHIYRWSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c1-6(18)4-8(19)16-2-3-17-7(5-16)14-15-9(17)10(11,12)13/h2-5H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione?
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione has a molecular weight of 276.22 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione is sourced from PubChem (CID 64577522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).