3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole

C23H26N6O — CID 20789038

IUPAC3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESc1cc(OCCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C23H26N6O/c1-2-10-29(11-3-1)12-5-13-30-19-7-4-6-17(14-19)22-20-15-18(23-24-16-25-28-23)8-9-21(20)26-27-22/h4,6-9,14-16H,1-3,5,10-13H2,(H,26,27)(H,24,25,28)
InChIKeyWONOSOFIRHJRAR-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.27
Rot. Bonds7

About 3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole

3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (PubChem CID 20789038) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.

Molecular Properties

Compound Name3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
PubChem CID20789038
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESc1cc(OCCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C23H26N6O/c1-2-10-29(11-3-1)12-5-13-30-19-7-4-6-17(14-19)22-20-15-18(23-24-16-25-28-23)8-9-21(20)26-27-22/h4,6-9,14-16H,1-3,5,10-13H2,(H,26,27)(H,24,25,28)
InChIKeyWONOSOFIRHJRAR-UHFFFAOYSA-N
XLogP4.27
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The IUPAC name of 3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (CID 20789038) is 3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.
What is the SMILES notation for 3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The canonical SMILES for 3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is c1cc(OCCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of 3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The InChIKey is WONOSOFIRHJRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-2-10-29(11-3-1)12-5-13-30-19-7-4-6-17(14-19)22-20-15-18(23-24-16-25-28-23)8-9-21(20)26-27-22/h4,6-9,14-16H,1-3,5,10-13H2,(H,26,27)(H,24,25,28).
What are the key properties of 3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole has a molecular weight of 402.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-piperidin-1-ylpropoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is sourced from PubChem (CID 20789038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).