3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole

C17H11N5 — CID 22479738

IUPAC3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole
SMILESC(#Cc1[nH]nc2ccc(-c3ncn[nH]3)cc12)c1ccccc1
InChIInChI=1S/C17H11N5/c1-2-4-12(5-3-1)6-8-15-14-10-13(17-18-11-19-22-17)7-9-16(14)21-20-15/h1-5,7,9-11H,(H,20,21)(H,18,19,22)
InChIKeyXENOUHWELYDOAV-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.75
Rot. Bonds1

About 3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole

3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole (PubChem CID 22479738) has the molecular formula C17H11N5 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole.

Molecular Properties

Compound Name3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole
PubChem CID22479738
Molecular FormulaC17H11N5
Molecular Weight285.31 g/mol
Exact Mass285.10
IUPAC Name3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole
SMILESC(#Cc1[nH]nc2ccc(-c3ncn[nH]3)cc12)c1ccccc1
InChIInChI=1S/C17H11N5/c1-2-4-12(5-3-1)6-8-15-14-10-13(17-18-11-19-22-17)7-9-16(14)21-20-15/h1-5,7,9-11H,(H,20,21)(H,18,19,22)
InChIKeyXENOUHWELYDOAV-UHFFFAOYSA-N
XLogP2.75
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole?
The IUPAC name of 3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole (CID 22479738) is 3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole.
What is the SMILES notation for 3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole?
The canonical SMILES for 3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole is C(#Cc1[nH]nc2ccc(-c3ncn[nH]3)cc12)c1ccccc1.
What is the InChIKey of 3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole?
The InChIKey is XENOUHWELYDOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5/c1-2-4-12(5-3-1)6-8-15-14-10-13(17-18-11-19-22-17)7-9-16(14)21-20-15/h1-5,7,9-11H,(H,20,21)(H,18,19,22).
What are the key properties of 3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole?
3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole has a molecular weight of 285.31 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)-5-(1H-1,2,4-triazol-5-yl)-2H-indazole is sourced from PubChem (CID 22479738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).