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

C21H16FN3 — CID 50994761

IUPAC4-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C21H16FN3/c1-15-23-24-21(25(15)20-9-5-8-19(22)14-20)18-12-10-17(11-13-18)16-6-3-2-4-7-16/h2-14H,1H3
InChIKeyRLLXMBXXQKPIKQ-UHFFFAOYSA-N
MW329.38 g/mol
LogP5.05
Rot. Bonds3

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

4-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 50994761) has the molecular formula C21H16FN3 and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID50994761
Molecular FormulaC21H16FN3
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC Name4-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C21H16FN3/c1-15-23-24-21(25(15)20-9-5-8-19(22)14-20)18-12-10-17(11-13-18)16-6-3-2-4-7-16/h2-14H,1H3
InChIKeyRLLXMBXXQKPIKQ-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-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 4-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole (CID 50994761) is 4-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is RLLXMBXXQKPIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3/c1-15-23-24-21(25(15)20-9-5-8-19(22)14-20)18-12-10-17(11-13-18)16-6-3-2-4-7-16/h2-14H,1H3.
What are the key properties of 4-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
4-(3-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-(3-fluorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 50994761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).