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

C12H19F3N4 — CID 163390501

IUPAC7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene
SMILESC=CC.CC(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N4.C3H6/c1-6(2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12;1-3-2/h6H,3-5H2,1-2H3;3H,1H2,2H3
InChIKeyXVQVRBICIVVHMQ-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.71
Rot. Bonds1

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

7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene (PubChem CID 163390501) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene.

Molecular Properties

Compound Name7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene
PubChem CID163390501
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene
SMILESC=CC.CC(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N4.C3H6/c1-6(2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12;1-3-2/h6H,3-5H2,1-2H3;3H,1H2,2H3
InChIKeyXVQVRBICIVVHMQ-UHFFFAOYSA-N
XLogP2.71
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene?
The IUPAC name of 7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene (CID 163390501) is 7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene.
What is the SMILES notation for 7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene?
The canonical SMILES for 7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene is C=CC.CC(C)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene?
The InChIKey is XVQVRBICIVVHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4.C3H6/c1-6(2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12;1-3-2/h6H,3-5H2,1-2H3;3H,1H2,2H3.
What are the key properties of 7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene?
7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene has a molecular weight of 276.31 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;prop-1-ene is sourced from PubChem (CID 163390501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).