6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile

C19H14F3N9 — CID 42640102

IUPAC6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccc(C(F)(F)F)cc3)nn3cnnc23)nc1
InChIInChI=1S/C19H14F3N9/c20-19(21,22)14-4-2-13(3-5-14)16-28-17(18-29-27-11-31(18)30-16)25-8-7-24-15-6-1-12(9-23)10-26-15/h1-6,10-11H,7-8H2,(H,24,26)(H,25,28,30)
InChIKeyLBRFRXHBIYBCHW-UHFFFAOYSA-N
MW425.38 g/mol
LogP3.00
Rot. Bonds6

About 6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 42640102) has the molecular formula C19H14F3N9 and a molecular weight of 425.38 g/mol. Its IUPAC name is 6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID42640102
Molecular FormulaC19H14F3N9
Molecular Weight425.38 g/mol
Exact Mass425.13
IUPAC Name6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccc(C(F)(F)F)cc3)nn3cnnc23)nc1
InChIInChI=1S/C19H14F3N9/c20-19(21,22)14-4-2-13(3-5-14)16-28-17(18-29-27-11-31(18)30-16)25-8-7-24-15-6-1-12(9-23)10-26-15/h1-6,10-11H,7-8H2,(H,24,26)(H,25,28,30)
InChIKeyLBRFRXHBIYBCHW-UHFFFAOYSA-N
XLogP3.00
TPSA116.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 42640102) is 6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2nc(-c3ccc(C(F)(F)F)cc3)nn3cnnc23)nc1.
What is the InChIKey of 6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is LBRFRXHBIYBCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N9/c20-19(21,22)14-4-2-13(3-5-14)16-28-17(18-29-27-11-31(18)30-16)25-8-7-24-15-6-1-12(9-23)10-26-15/h1-6,10-11H,7-8H2,(H,24,26)(H,25,28,30).
What are the key properties of 6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 425.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 42640102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).