7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C9H9F3N4 — CID 56793763

IUPAC7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC#CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H9F3N4/c1-2-3-15-4-5-16-7(6-15)13-14-8(16)9(10,11)12/h1H,3-6H2
InChIKeyMLLDQVAFDQUJSK-UHFFFAOYSA-N
MW230.19 g/mol
LogP0.75
Rot. Bonds1

About 7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 56793763) has the molecular formula C9H9F3N4 and a molecular weight of 230.19 g/mol. Its IUPAC name is 7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID56793763
Molecular FormulaC9H9F3N4
Molecular Weight230.19 g/mol
Exact Mass230.08
IUPAC Name7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC#CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H9F3N4/c1-2-3-15-4-5-16-7(6-15)13-14-8(16)9(10,11)12/h1H,3-6H2
InChIKeyMLLDQVAFDQUJSK-UHFFFAOYSA-N
XLogP0.75
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 56793763) is 7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is C#CCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is MLLDQVAFDQUJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4/c1-2-3-15-4-5-16-7(6-15)13-14-8(16)9(10,11)12/h1H,3-6H2.
What are the key properties of 7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 230.19 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-ynyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 56793763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).