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

C13H9FN6S — CID 130365304

IUPAC3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2cc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C13H9FN6S/c14-9-2-1-7(5-15)3-8(9)6-21-10-4-11(16)17-13-12(10)18-20-19-13/h1-4H,6H2,(H3,16,17,18,19,20)
InChIKeyQJOCNNUPDQPUAZ-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.24
Rot. Bonds3

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

3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 130365304) has the molecular formula C13H9FN6S and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID130365304
Molecular FormulaC13H9FN6S
Molecular Weight300.32 g/mol
Exact Mass300.06
IUPAC Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2cc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C13H9FN6S/c14-9-2-1-7(5-15)3-8(9)6-21-10-4-11(16)17-13-12(10)18-20-19-13/h1-4H,6H2,(H3,16,17,18,19,20)
InChIKeyQJOCNNUPDQPUAZ-UHFFFAOYSA-N
XLogP2.24
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile (CID 130365304) is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CSc2cc(N)nc3n[nH]nc23)c1.
What is the InChIKey of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is QJOCNNUPDQPUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN6S/c14-9-2-1-7(5-15)3-8(9)6-21-10-4-11(16)17-13-12(10)18-20-19-13/h1-4H,6H2,(H3,16,17,18,19,20).
What are the key properties of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile?
3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 300.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 130365304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).