5-(2-phenylethynyl)-1H-1,2,4-triazole

C10H7N3 — CID 22370705

IUPAC5-(2-phenylethynyl)-1H-1,2,4-triazole
SMILESC(#Cc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C10H7N3/c1-2-4-9(5-3-1)6-7-10-11-8-12-13-10/h1-5,8H,(H,11,12,13)
InChIKeyAUMLKUUBUWRXBO-UHFFFAOYSA-N
MW169.19 g/mol
LogP1.20
Rot. Bonds

About 5-(2-phenylethynyl)-1H-1,2,4-triazole

5-(2-phenylethynyl)-1H-1,2,4-triazole (PubChem CID 22370705) has the molecular formula C10H7N3 and a molecular weight of 169.19 g/mol. Its IUPAC name is 5-(2-phenylethynyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-phenylethynyl)-1H-1,2,4-triazole
PubChem CID22370705
Molecular FormulaC10H7N3
Molecular Weight169.19 g/mol
Exact Mass169.06
IUPAC Name5-(2-phenylethynyl)-1H-1,2,4-triazole
SMILESC(#Cc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C10H7N3/c1-2-4-9(5-3-1)6-7-10-11-8-12-13-10/h1-5,8H,(H,11,12,13)
InChIKeyAUMLKUUBUWRXBO-UHFFFAOYSA-N
XLogP1.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2-phenylethynyl)-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethynyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-phenylethynyl)-1H-1,2,4-triazole (CID 22370705) is 5-(2-phenylethynyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-phenylethynyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-phenylethynyl)-1H-1,2,4-triazole is C(#Cc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 5-(2-phenylethynyl)-1H-1,2,4-triazole?
The InChIKey is AUMLKUUBUWRXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3/c1-2-4-9(5-3-1)6-7-10-11-8-12-13-10/h1-5,8H,(H,11,12,13).
What are the key properties of 5-(2-phenylethynyl)-1H-1,2,4-triazole?
5-(2-phenylethynyl)-1H-1,2,4-triazole has a molecular weight of 169.19 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)-1H-1,2,4-triazole is sourced from PubChem (CID 22370705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).