3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile

C13H12N6 — CID 126679212

IUPAC3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cc2cc(N)nc3c2NNN3)c1
InChIInChI=1S/C13H12N6/c14-7-9-3-1-2-8(4-9)5-10-6-11(15)16-13-12(10)17-19-18-13/h1-4,6,17,19H,5H2,(H3,15,16,18)
InChIKeyHUJXXOWCTIQAHR-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.38
Rot. Bonds2

About 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile

3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile (PubChem CID 126679212) has the molecular formula C13H12N6 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile
PubChem CID126679212
Molecular FormulaC13H12N6
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cc2cc(N)nc3c2NNN3)c1
InChIInChI=1S/C13H12N6/c14-7-9-3-1-2-8(4-9)5-10-6-11(15)16-13-12(10)17-19-18-13/h1-4,6,17,19H,5H2,(H3,15,16,18)
InChIKeyHUJXXOWCTIQAHR-UHFFFAOYSA-N
XLogP1.38
TPSA98.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

US10214527, Example 25
CID 135341282
US10214527, Example 8
CID 126680073
2,6-Dihydrazinyl-4-phenylpyridine-3,5-dicarbonitrile
CID 368844
7-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126677809
7-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126677860
7-[(2,4-difluorophenyl)methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126677861
7-[[3-(3-fluorophenyl)phenyl]methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126678950
7-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126678989
7-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126679213
7-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126679214
7-[(4-fluorophenyl)methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126679216
4-[2-(2-Fluoro-5-prop-1-en-2-ylphenyl)ethyl]-6-hydrazinylpyridine-2,5-diamine
CID 126679898

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile (CID 126679212) is 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile is N#Cc1cccc(Cc2cc(N)nc3c2NNN3)c1.
What is the InChIKey of 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile?
The InChIKey is HUJXXOWCTIQAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6/c14-7-9-3-1-2-8(4-9)5-10-6-11(15)16-13-12(10)17-19-18-13/h1-4,6,17,19H,5H2,(H3,15,16,18).
What are the key properties of 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile?
3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile has a molecular weight of 252.28 g/mol, XLogP of 1.38, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)methyl]benzonitrile is sourced from PubChem (CID 126679212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).