1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine

C14H8F6N6 — CID 90790348

IUPAC1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine
SMILESCC(=Nc1nnc2cc(-c3ncccc3C(F)(F)F)cnn12)C(F)(F)F
InChIInChI=1S/C14H8F6N6/c1-7(13(15,16)17)23-12-25-24-10-5-8(6-22-26(10)12)11-9(14(18,19)20)3-2-4-21-11/h2-6H,1H3
InChIKeyUFDMHZAANAXPLQ-UHFFFAOYSA-N
MW374.25 g/mol
LogP3.86
Rot. Bonds2

About 1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine

1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine (PubChem CID 90790348) has the molecular formula C14H8F6N6 and a molecular weight of 374.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine
PubChem CID90790348
Molecular FormulaC14H8F6N6
Molecular Weight374.25 g/mol
Exact Mass374.07
IUPAC Name1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine
SMILESCC(=Nc1nnc2cc(-c3ncccc3C(F)(F)F)cnn12)C(F)(F)F
InChIInChI=1S/C14H8F6N6/c1-7(13(15,16)17)23-12-25-24-10-5-8(6-22-26(10)12)11-9(14(18,19)20)3-2-4-21-11/h2-6H,1H3
InChIKeyUFDMHZAANAXPLQ-UHFFFAOYSA-N
XLogP3.86
TPSA68.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine?
The IUPAC name of 1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine (CID 90790348) is 1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine.
What is the SMILES notation for 1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine?
The canonical SMILES for 1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine is CC(=Nc1nnc2cc(-c3ncccc3C(F)(F)F)cnn12)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine?
The InChIKey is UFDMHZAANAXPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N6/c1-7(13(15,16)17)23-12-25-24-10-5-8(6-22-26(10)12)11-9(14(18,19)20)3-2-4-21-11/h2-6H,1H3.
What are the key properties of 1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine?
1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine has a molecular weight of 374.25 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine is sourced from PubChem (CID 90790348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).