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

C13H10N6S — CID 130365278

IUPAC3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2cc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C13H10N6S/c14-6-8-2-1-3-9(4-8)7-20-10-5-11(15)16-13-12(10)17-19-18-13/h1-5H,7H2,(H3,15,16,17,18,19)
InChIKeyRQVBLZRQWUPXJX-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.10
Rot. Bonds3

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

3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile (PubChem CID 130365278) has the molecular formula C13H10N6S and a molecular weight of 282.33 g/mol. Its IUPAC name is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile
PubChem CID130365278
Molecular FormulaC13H10N6S
Molecular Weight282.33 g/mol
Exact Mass282.07
IUPAC Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2cc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C13H10N6S/c14-6-8-2-1-3-9(4-8)7-20-10-5-11(15)16-13-12(10)17-19-18-13/h1-5H,7H2,(H3,15,16,17,18,19)
InChIKeyRQVBLZRQWUPXJX-UHFFFAOYSA-N
XLogP2.10
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.10
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]benzonitrile?
The IUPAC name of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile (CID 130365278) is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2cc(N)nc3n[nH]nc23)c1.
What is the InChIKey of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile?
The InChIKey is RQVBLZRQWUPXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6S/c14-6-8-2-1-3-9(4-8)7-20-10-5-11(15)16-13-12(10)17-19-18-13/h1-5H,7H2,(H3,15,16,17,18,19).
What are the key properties of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile?
3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]benzonitrile has a molecular weight of 282.33 g/mol, XLogP of 2.10, 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]benzonitrile is sourced from PubChem (CID 130365278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).