3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol

C25H26N8O — CID 130431125

IUPAC3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol
SMILESNc1cc(C(CCNCc2ccccc2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C25H26N8O/c26-23-12-22(24-25(29-23)31-32-30-24)21(9-10-27-13-17-5-2-1-3-6-17)19-14-28-33(16-19)15-18-7-4-8-20(34)11-18/h1-8,11-12,14,16,21,27,34H,9-10,13,15H2,(H3,26,29,30,31,32)
InChIKeyIXJJJGYDDREGEJ-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.20
Rot. Bonds9

About 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol

3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol (PubChem CID 130431125) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol
PubChem CID130431125
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol
SMILESNc1cc(C(CCNCc2ccccc2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C25H26N8O/c26-23-12-22(24-25(29-23)31-32-30-24)21(9-10-27-13-17-5-2-1-3-6-17)19-14-28-33(16-19)15-18-7-4-8-20(34)11-18/h1-8,11-12,14,16,21,27,34H,9-10,13,15H2,(H3,26,29,30,31,32)
InChIKeyIXJJJGYDDREGEJ-UHFFFAOYSA-N
XLogP3.20
TPSA130.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol (CID 130431125) is 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol is Nc1cc(C(CCNCc2ccccc2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1.
What is the InChIKey of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol?
The InChIKey is IXJJJGYDDREGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c26-23-12-22(24-25(29-23)31-32-30-24)21(9-10-27-13-17-5-2-1-3-6-17)19-14-28-33(16-19)15-18-7-4-8-20(34)11-18/h1-8,11-12,14,16,21,27,34H,9-10,13,15H2,(H3,26,29,30,31,32).
What are the key properties of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol?
3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol has a molecular weight of 454.54 g/mol, XLogP of 3.20, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-(benzylamino)propyl]pyrazol-1-yl]methyl]phenol is sourced from PubChem (CID 130431125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).