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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Related Compounds

3-[3-(4-Fluorophenyl)(1h-indazol-5-yl)]-5-(pyrrolidinylmethyl)-1h-1,2,4-triazole
CID 10021535
3-[3-(3-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
CID 164609137
3-[3-(2-methylpyrazol-3-yl)phenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
CID 164611880
3-[3-(1-methylpyrazol-4-yl)phenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
CID 164612602
N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]ethanesulfonamide
CID 164614319
5-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-(3-pyridin-3-ylphenyl)-1H-indazole
CID 164616157
3-[3-[1-(methoxymethyl)pyrazol-4-yl]phenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
CID 164624119
US10155769, Example 28
CID 134450125
3-(1H-indazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905223
1-cyclopentyl-3-(1H-indazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905224
US10155769, Example 27
CID 134450120
US10155769, Example 35
CID 134452803

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).