3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine

C17H19N9O — CID 167931859

IUPAC3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC1(C)CC(n2nc(-c3ncn[nH]3)nc2-c2[nH]nc3ncccc23)CCO1
InChIInChI=1S/C17H19N9O/c1-17(2)8-10(5-7-27-17)26-16(21-15(25-26)14-19-9-20-23-14)12-11-4-3-6-18-13(11)24-22-12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,22,24)(H,19,20,23)
InChIKeyXLPHMLZTFBNUHY-UHFFFAOYSA-N
MW365.40 g/mol
LogP2.13
Rot. Bonds3

About 3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine

3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 167931859) has the molecular formula C17H19N9O and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID167931859
Molecular FormulaC17H19N9O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC1(C)CC(n2nc(-c3ncn[nH]3)nc2-c2[nH]nc3ncccc23)CCO1
InChIInChI=1S/C17H19N9O/c1-17(2)8-10(5-7-27-17)26-16(21-15(25-26)14-19-9-20-23-14)12-11-4-3-6-18-13(11)24-22-12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,22,24)(H,19,20,23)
InChIKeyXLPHMLZTFBNUHY-UHFFFAOYSA-N
XLogP2.13
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine (CID 167931859) is 3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine is CC1(C)CC(n2nc(-c3ncn[nH]3)nc2-c2[nH]nc3ncccc23)CCO1.
What is the InChIKey of 3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is XLPHMLZTFBNUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N9O/c1-17(2)8-10(5-7-27-17)26-16(21-15(25-26)14-19-9-20-23-14)12-11-4-3-6-18-13(11)24-22-12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,22,24)(H,19,20,23).
What are the key properties of 3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine?
3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 365.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethyloxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 167931859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).