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

C9H10F3N5 — CID 155463559

IUPAC1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-imine
SMILES[H]/N=C(\C=C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H10F3N5/c1-2-6(13)16-3-4-17-7(5-16)14-15-8(17)9(10,11)12/h2,13H,1,3-5H2/b13-6+
InChIKeyVRMHGAVINROYLF-AWNIVKPZSA-N
MW245.21 g/mol
LogP1.28
Rot. Bonds1

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

1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-imine (PubChem CID 155463559) has the molecular formula C9H10F3N5 and a molecular weight of 245.21 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-imine
PubChem CID155463559
Molecular FormulaC9H10F3N5
Molecular Weight245.21 g/mol
Exact Mass245.09
IUPAC Name1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-imine
SMILES[H]/N=C(\C=C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H10F3N5/c1-2-6(13)16-3-4-17-7(5-16)14-15-8(17)9(10,11)12/h2,13H,1,3-5H2/b13-6+
InChIKeyVRMHGAVINROYLF-AWNIVKPZSA-N
XLogP1.28
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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]prop-2-en-1-imine?
The IUPAC name of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-imine (CID 155463559) is 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-imine.
What is the SMILES notation for 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-imine?
The canonical SMILES for 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-imine is [H]/N=C(\C=C)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]prop-2-en-1-imine?
The InChIKey is VRMHGAVINROYLF-AWNIVKPZSA-N. The full InChI is InChI=1S/C9H10F3N5/c1-2-6(13)16-3-4-17-7(5-16)14-15-8(17)9(10,11)12/h2,13H,1,3-5H2/b13-6+.
What are the key properties of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-imine?
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-imine has a molecular weight of 245.21 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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]prop-2-en-1-imine is sourced from PubChem (CID 155463559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).