3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole

C16H10N6 — CID 22479955

IUPAC3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole
SMILESC(#Cc1[nH]nc2ccc(-c3nn[nH]n3)cc12)c1ccccc1
InChIInChI=1S/C16H10N6/c1-2-4-11(5-3-1)6-8-14-13-10-12(16-19-21-22-20-16)7-9-15(13)18-17-14/h1-5,7,9-10H,(H,17,18)(H,19,20,21,22)
InChIKeyFIXZRZISEHLVJE-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.14
Rot. Bonds1

About 3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole

3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole (PubChem CID 22479955) has the molecular formula C16H10N6 and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole.

Molecular Properties

Compound Name3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole
PubChem CID22479955
Molecular FormulaC16H10N6
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole
SMILESC(#Cc1[nH]nc2ccc(-c3nn[nH]n3)cc12)c1ccccc1
InChIInChI=1S/C16H10N6/c1-2-4-11(5-3-1)6-8-14-13-10-12(16-19-21-22-20-16)7-9-15(13)18-17-14/h1-5,7,9-10H,(H,17,18)(H,19,20,21,22)
InChIKeyFIXZRZISEHLVJE-UHFFFAOYSA-N
XLogP2.14
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2H-tetrazol-5-yl)-2H-indazole?
The IUPAC name of 3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole (CID 22479955) is 3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole.
What is the SMILES notation for 3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole?
The canonical SMILES for 3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole is C(#Cc1[nH]nc2ccc(-c3nn[nH]n3)cc12)c1ccccc1.
What is the InChIKey of 3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole?
The InChIKey is FIXZRZISEHLVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6/c1-2-4-11(5-3-1)6-8-14-13-10-12(16-19-21-22-20-16)7-9-15(13)18-17-14/h1-5,7,9-10H,(H,17,18)(H,19,20,21,22).
What are the key properties of 3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole?
3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole has a molecular weight of 286.30 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)-5-(2H-tetrazol-5-yl)-2H-indazole is sourced from PubChem (CID 22479955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).