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

C22H18FN3 — CID 50993656

IUPAC3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIInChI=1S/C22H18FN3/c1-2-21-24-25-22(26(21)20-11-7-6-10-19(20)23)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3
InChIKeyZQUPMAQZJIGBHA-UHFFFAOYSA-N
MW343.41 g/mol
LogP5.30
Rot. Bonds4

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

3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 50993656) has the molecular formula C22H18FN3 and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID50993656
Molecular FormulaC22H18FN3
Molecular Weight343.41 g/mol
Exact Mass343.15
IUPAC Name3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIInChI=1S/C22H18FN3/c1-2-21-24-25-22(26(21)20-11-7-6-10-19(20)23)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3
InChIKeyZQUPMAQZJIGBHA-UHFFFAOYSA-N
XLogP5.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.41
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole (CID 50993656) is 3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole is CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F.
What is the InChIKey of 3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is ZQUPMAQZJIGBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3/c1-2-21-24-25-22(26(21)20-11-7-6-10-19(20)23)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3.
What are the key properties of 3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 343.41 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 50993656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).