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

C23H26N6O — CID 20789034

IUPAC3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESc1cc(OCCN2CCCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C23H26N6O/c1-2-4-11-29(10-3-1)12-13-30-19-7-5-6-17(14-19)22-20-15-18(23-24-16-25-28-23)8-9-21(20)26-27-22/h5-9,14-16H,1-4,10-13H2,(H,26,27)(H,24,25,28)
InChIKeyWEZQIZOWHBHPOM-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.27
Rot. Bonds6

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

3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (PubChem CID 20789034) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.

Molecular Properties

Compound Name3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
PubChem CID20789034
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESc1cc(OCCN2CCCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C23H26N6O/c1-2-4-11-29(10-3-1)12-13-30-19-7-5-6-17(14-19)22-20-15-18(23-24-16-25-28-23)8-9-21(20)26-27-22/h5-9,14-16H,1-4,10-13H2,(H,26,27)(H,24,25,28)
InChIKeyWEZQIZOWHBHPOM-UHFFFAOYSA-N
XLogP4.27
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The IUPAC name of 3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (CID 20789034) is 3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.
What is the SMILES notation for 3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The canonical SMILES for 3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is c1cc(OCCN2CCCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of 3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The InChIKey is WEZQIZOWHBHPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-2-4-11-29(10-3-1)12-13-30-19-7-5-6-17(14-19)22-20-15-18(23-24-16-25-28-23)8-9-21(20)26-27-22/h5-9,14-16H,1-4,10-13H2,(H,26,27)(H,24,25,28).
What are the key properties of 3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole has a molecular weight of 402.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(azepan-1-yl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is sourced from PubChem (CID 20789034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).