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

C9H10F3N5O3 — CID 57333631

IUPAC3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESO=C(CC[N+](=O)[O-])N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H10F3N5O3/c10-9(11,12)8-14-13-6-5-15(3-4-16(6)8)7(18)1-2-17(19)20/h1-5H2
InChIKeyDSRNTVHMINMQOI-UHFFFAOYSA-N
MW293.21 g/mol
LogP0.31
Rot. Bonds3

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

3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (PubChem CID 57333631) has the molecular formula C9H10F3N5O3 and a molecular weight of 293.21 g/mol. Its IUPAC name is 3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
PubChem CID57333631
Molecular FormulaC9H10F3N5O3
Molecular Weight293.21 g/mol
Exact Mass293.07
IUPAC Name3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESO=C(CC[N+](=O)[O-])N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H10F3N5O3/c10-9(11,12)8-14-13-6-5-15(3-4-16(6)8)7(18)1-2-17(19)20/h1-5H2
InChIKeyDSRNTVHMINMQOI-UHFFFAOYSA-N
XLogP0.31
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 57333631) is 3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is O=C(CC[N+](=O)[O-])N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The InChIKey is DSRNTVHMINMQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O3/c10-9(11,12)8-14-13-6-5-15(3-4-16(6)8)7(18)1-2-17(19)20/h1-5H2.
What are the key properties of 3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one has a molecular weight of 293.21 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 57333631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).