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

C18H17N5O2 — CID 20789035

IUPAC3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESCOCCOc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C18H17N5O2/c1-24-7-8-25-14-4-2-3-12(9-14)17-15-10-13(18-19-11-20-23-18)5-6-16(15)21-22-17/h2-6,9-11H,7-8H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyRLDATFUCNNRFAJ-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.04
Rot. Bonds6

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

3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (PubChem CID 20789035) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.

Molecular Properties

Compound Name3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
PubChem CID20789035
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESCOCCOc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C18H17N5O2/c1-24-7-8-25-14-4-2-3-12(9-14)17-15-10-13(18-19-11-20-23-18)5-6-16(15)21-22-17/h2-6,9-11H,7-8H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyRLDATFUCNNRFAJ-UHFFFAOYSA-N
XLogP3.04
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.04
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-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The IUPAC name of 3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (CID 20789035) is 3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.
What is the SMILES notation for 3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The canonical SMILES for 3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is COCCOc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of 3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The InChIKey is RLDATFUCNNRFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-24-7-8-25-14-4-2-3-12(9-14)17-15-10-13(18-19-11-20-23-18)5-6-16(15)21-22-17/h2-6,9-11H,7-8H2,1H3,(H,21,22)(H,19,20,23).
What are the key properties of 3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole has a molecular weight of 335.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is sourced from PubChem (CID 20789035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).