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

C24H22FN3 — CID 50993657

IUPAC3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIInChI=1S/C24H22FN3/c1-24(2,3)23-27-26-22(28(23)21-12-8-7-11-20(21)25)19-15-13-18(14-16-19)17-9-5-4-6-10-17/h4-16H,1-3H3
InChIKeyRLHGHDKZVCGBAY-UHFFFAOYSA-N
MW371.46 g/mol
LogP6.04
Rot. Bonds3

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

3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 50993657) has the molecular formula C24H22FN3 and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID50993657
Molecular FormulaC24H22FN3
Molecular Weight371.46 g/mol
Exact Mass371.18
IUPAC Name3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIInChI=1S/C24H22FN3/c1-24(2,3)23-27-26-22(28(23)21-12-8-7-11-20(21)25)19-15-13-18(14-16-19)17-9-5-4-6-10-17/h4-16H,1-3H3
InChIKeyRLHGHDKZVCGBAY-UHFFFAOYSA-N
XLogP6.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-biphenyl-4-yl-4-(2-fluorophenyl)-5-isopropyl-4H-1,2,4-triazole
CID 22019234
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
4-(3,5-Diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
CID 618453
3-Biphenyl-4-yl-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 4391207
3-biphenyl-4-yl-4-(2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazole
CID 22019235
5-(2'-(Fluoromethyl)-[1,1'-biphenyl]-2-yl)-1-(2-fluorophenyl)-1h-tetrazole
CID 73052842
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine
CID 154929866
1H-1,2,4-Triazole, 1,3,5-triphenyl-
CID 563249
4H-(1,2,4)Triazolo(4,3-a)(1)benzazepine, 5,6-dihydro-9-fluoro-6-(4-fluorophenyl)-1-methyl-
CID 3060166
3-chloro-4,5-diphenyl-4H-1,2,4-triazole
CID 12267314
3-(3,5-Diphenyl-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
CID 659944
3-Biphenyl-4-yl-5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole
CID 4423823

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole (CID 50993657) is 3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole is CC(C)(C)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F.
What is the InChIKey of 3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is RLHGHDKZVCGBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3/c1-24(2,3)23-27-26-22(28(23)21-12-8-7-11-20(21)25)19-15-13-18(14-16-19)17-9-5-4-6-10-17/h4-16H,1-3H3.
What are the key properties of 3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 371.46 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-fluorophenyl)-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 50993657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).