4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole

C21H16FN3 — CID 50994760

IUPAC4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIInChI=1S/C21H16FN3/c1-15-23-24-21(25(15)20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyUDCNIDZIRCIMSB-UHFFFAOYSA-N
MW329.38 g/mol
LogP5.05
Rot. Bonds3

About 4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole

4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 50994760) has the molecular formula C21H16FN3 and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID50994760
Molecular FormulaC21H16FN3
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC Name4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIInChI=1S/C21H16FN3/c1-15-23-24-21(25(15)20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyUDCNIDZIRCIMSB-UHFFFAOYSA-N
XLogP5.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.38
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole (CID 50994760) is 4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is UDCNIDZIRCIMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3/c1-15-23-24-21(25(15)20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of 4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 329.38 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 50994760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).