2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile

C14H11F3N8 — CID 53498921

IUPAC2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NCCNc1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C14H11F3N8/c15-14(16,17)10-6-11(25-13(24-10)22-8-23-25)19-4-5-21-12-9(7-18)2-1-3-20-12/h1-3,6,8,19H,4-5H2,(H,20,21)
InChIKeyYWJSGMCDBXHDBE-UHFFFAOYSA-N
MW348.29 g/mol
LogP1.93
Rot. Bonds5

About 2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile

2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 53498921) has the molecular formula C14H11F3N8 and a molecular weight of 348.29 g/mol. Its IUPAC name is 2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID53498921
Molecular FormulaC14H11F3N8
Molecular Weight348.29 g/mol
Exact Mass348.11
IUPAC Name2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NCCNc1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C14H11F3N8/c15-14(16,17)10-6-11(25-13(24-10)22-8-23-25)19-4-5-21-12-9(7-18)2-1-3-20-12/h1-3,6,8,19H,4-5H2,(H,20,21)
InChIKeyYWJSGMCDBXHDBE-UHFFFAOYSA-N
XLogP1.93
TPSA103.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 53498921) is 2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1cccnc1NCCNc1cc(C(F)(F)F)nc2ncnn12.
What is the InChIKey of 2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is YWJSGMCDBXHDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N8/c15-14(16,17)10-6-11(25-13(24-10)22-8-23-25)19-4-5-21-12-9(7-18)2-1-3-20-12/h1-3,6,8,19H,4-5H2,(H,20,21).
What are the key properties of 2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile?
2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 348.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 53498921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).