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

C21H23N7O — CID 20789036

IUPAC3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESc1cc(OCCN2CCNCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C21H23N7O/c1-2-15(12-17(3-1)29-11-10-28-8-6-22-7-9-28)20-18-13-16(21-23-14-24-27-21)4-5-19(18)25-26-20/h1-5,12-14,22H,6-11H2,(H,25,26)(H,23,24,27)
InChIKeyOGYUWGBIYSLFQY-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.30
Rot. Bonds6

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

3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (PubChem CID 20789036) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.

Molecular Properties

Compound Name3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
PubChem CID20789036
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESc1cc(OCCN2CCNCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C21H23N7O/c1-2-15(12-17(3-1)29-11-10-28-8-6-22-7-9-28)20-18-13-16(21-23-14-24-27-21)4-5-19(18)25-26-20/h1-5,12-14,22H,6-11H2,(H,25,26)(H,23,24,27)
InChIKeyOGYUWGBIYSLFQY-UHFFFAOYSA-N
XLogP2.30
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The IUPAC name of 3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (CID 20789036) is 3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.
What is the SMILES notation for 3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The canonical SMILES for 3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is c1cc(OCCN2CCNCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of 3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The InChIKey is OGYUWGBIYSLFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-2-15(12-17(3-1)29-11-10-28-8-6-22-7-9-28)20-18-13-16(21-23-14-24-27-21)4-5-19(18)25-26-20/h1-5,12-14,22H,6-11H2,(H,25,26)(H,23,24,27).
What are the key properties of 3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole has a molecular weight of 389.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-piperazin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is sourced from PubChem (CID 20789036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).