3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile

C13H9FN6 — CID 126680073

IUPAC3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Cc2cc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C13H9FN6/c14-10-2-1-7(6-15)3-8(10)4-9-5-11(16)17-13-12(9)18-20-19-13/h1-3,5H,4H2,(H3,16,17,18,19,20)
InChIKeyATVZLBRABHBFHK-UHFFFAOYSA-N
MW268.25 g/mol
LogP1.54
Rot. Bonds2

About 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile

3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile (PubChem CID 126680073) has the molecular formula C13H9FN6 and a molecular weight of 268.25 g/mol. Its IUPAC name is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile
PubChem CID126680073
Molecular FormulaC13H9FN6
Molecular Weight268.25 g/mol
Exact Mass268.09
IUPAC Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Cc2cc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C13H9FN6/c14-10-2-1-7(6-15)3-8(10)4-9-5-11(16)17-13-12(9)18-20-19-13/h1-3,5H,4H2,(H3,16,17,18,19,20)
InChIKeyATVZLBRABHBFHK-UHFFFAOYSA-N
XLogP1.54
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Mpo-IN-4
CID 126650041
7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 130450939
7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702628
5-Amino-6-fluoro[1,2,3]triazolo[1,5-a]quinazoline-3-carbonitrile
CID 2804392
Tetrazolo[1,5-a]quinoline-4-carbonitrile
CID 2565899
Smr000047648
CID 666394
3-phenyl-N-(2-phenylethyl)triazolo[4,5-b]pyridin-5-amine
CID 57396964
4-(2-Amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile
CID 59186234
US10287286, Example 227
CID 122540318
US10214527, Example 17
CID 126650314
US10214527, Example 2
CID 126677873
US10214527, Example 23
CID 126679246

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile (CID 126680073) is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(Cc2cc(N)nc3n[nH]nc23)c1.
What is the InChIKey of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is ATVZLBRABHBFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN6/c14-10-2-1-7(6-15)3-8(10)4-9-5-11(16)17-13-12(9)18-20-19-13/h1-3,5H,4H2,(H3,16,17,18,19,20).
What are the key properties of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile?
3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 268.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 126680073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).