4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole

C16H9F2N3 — CID 71498121

IUPAC4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole
SMILESFc1ccc(C#Cc2n[nH]nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H9F2N3/c17-13-6-1-11(2-7-13)3-10-15-16(20-21-19-15)12-4-8-14(18)9-5-12/h1-2,4-9H,(H,19,20,21)
InChIKeyIGWBNOJPTAVETD-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.15
Rot. Bonds1

About 4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole

4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole (PubChem CID 71498121) has the molecular formula C16H9F2N3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole
PubChem CID71498121
Molecular FormulaC16H9F2N3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole
SMILESFc1ccc(C#Cc2n[nH]nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H9F2N3/c17-13-6-1-11(2-7-13)3-10-15-16(20-21-19-15)12-4-8-14(18)9-5-12/h1-2,4-9H,(H,19,20,21)
InChIKeyIGWBNOJPTAVETD-UHFFFAOYSA-N
XLogP3.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-Diphenyl-1,2,3-triazole
CID 613500
5-methyl-4-phenyl-1H-1,2,3-triazole
CID 12207442
US10626095, Example 53
CID 117822233
4-(4-fluorophenyl)-5-cyano-2H-1,2,3-triazole
CID 44437848
5-Iodo-4-phenyl-1H-1,2,3-triazole
CID 46834223
4,5-Diphenyl-1H-1,2,3-triazol-1-amine
CID 271096
Fluorophenyl-triazole
CID 129892511
4-(Trifluoromethyl)-5-phenyl-1H-1,2,3-triazole
CID 100950776
4-phenyl-5-[3-(trifluoromethyl)phenyl]-2H-triazole
CID 153831717
4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole
CID 162410979
4-phenyl-5-[4-(trifluoromethyl)phenyl]-2H-triazole
CID 162411953
4-(tert-butyl)-5-(3-fluoro-4-methylphenyl)-1H-1,2,3-triazole
CID 168266159

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole?
The IUPAC name of 4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole (CID 71498121) is 4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole.
What is the SMILES notation for 4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole?
The canonical SMILES for 4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole is Fc1ccc(C#Cc2n[nH]nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole?
The InChIKey is IGWBNOJPTAVETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3/c17-13-6-1-11(2-7-13)3-10-15-16(20-21-19-15)12-4-8-14(18)9-5-12/h1-2,4-9H,(H,19,20,21).
What are the key properties of 4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole?
4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole has a molecular weight of 281.27 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole is sourced from PubChem (CID 71498121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).