N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine

C17H17N7 — CID 167771804

IUPACN-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine
SMILESCNCc1cn(-c2cccc(-c3cnc4c(cnn4C)c3)c2)nn1
InChIInChI=1S/C17H17N7/c1-18-10-15-11-24(22-21-15)16-5-3-4-12(7-16)13-6-14-9-20-23(2)17(14)19-8-13/h3-9,11,18H,10H2,1-2H3
InChIKeyVNKAYSZHJORWOA-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.94
Rot. Bonds4

About N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine

N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine (PubChem CID 167771804) has the molecular formula C17H17N7 and a molecular weight of 319.37 g/mol. Its IUPAC name is N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine
PubChem CID167771804
Molecular FormulaC17H17N7
Molecular Weight319.37 g/mol
Exact Mass319.15
IUPAC NameN-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine
SMILESCNCc1cn(-c2cccc(-c3cnc4c(cnn4C)c3)c2)nn1
InChIInChI=1S/C17H17N7/c1-18-10-15-11-24(22-21-15)16-5-3-4-12(7-16)13-6-14-9-20-23(2)17(14)19-8-13/h3-9,11,18H,10H2,1-2H3
InChIKeyVNKAYSZHJORWOA-UHFFFAOYSA-N
XLogP1.94
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine (CID 167771804) is N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine is CNCc1cn(-c2cccc(-c3cnc4c(cnn4C)c3)c2)nn1.
What is the InChIKey of N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine?
The InChIKey is VNKAYSZHJORWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7/c1-18-10-15-11-24(22-21-15)16-5-3-4-12(7-16)13-6-14-9-20-23(2)17(14)19-8-13/h3-9,11,18H,10H2,1-2H3.
What are the key properties of N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine?
N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine has a molecular weight of 319.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]triazol-4-yl]methanamine is sourced from PubChem (CID 167771804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).