5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

C19H18F3N3 — CID 135018698

IUPAC5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCC(C)Cc1nc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccccc1
InChIInChI=1S/C19H18F3N3/c1-13(2)12-17-23-18(24-25(17)16-6-4-3-5-7-16)14-8-10-15(11-9-14)19(20,21)22/h3-11,13H,12H2,1-2H3
InChIKeyWTWNABNQZHEVES-UHFFFAOYSA-N
MW345.37 g/mol
LogP5.15
Rot. Bonds4

About 5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 135018698) has the molecular formula C19H18F3N3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID135018698
Molecular FormulaC19H18F3N3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCC(C)Cc1nc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccccc1
InChIInChI=1S/C19H18F3N3/c1-13(2)12-17-23-18(24-25(17)16-6-4-3-5-7-16)14-8-10-15(11-9-14)19(20,21)22/h3-11,13H,12H2,1-2H3
InChIKeyWTWNABNQZHEVES-UHFFFAOYSA-N
XLogP5.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.37
LogP ≤ 55.15
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
1H-Tetrazole, 1,5-diphenyl-
CID 139033
1H-1,2,4-Triazole, 5-methyl-1-(4-nitrophenyl)-3-phenyl-
CID 821736
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
3-chloro-4,5-diphenyl-4H-1,2,4-triazole
CID 12267314
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
1H-1,2,4-Triazole, 1,3,5-triphenyl-
CID 563249
3-Biphenyl-4-yl-5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole
CID 4423823
3-Biphenyl-4-yl-5-ethyl-4-(2-fluorophenyl)-1,2,4-triazole
CID 50993656
5-Biphenyl-4-yl-4-(2-fluorophenyl)-N-methyl-4H-1,2,4-triazol-3-amine
CID 50994605
3-Biphenyl-4-yl-4-(2-fluorophenyl)-5-methoxy-4H-1,2,4-triazole
CID 50994689

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 135018698) is 5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is CC(C)Cc1nc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccccc1.
What is the InChIKey of 5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is WTWNABNQZHEVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3/c1-13(2)12-17-23-18(24-25(17)16-6-4-3-5-7-16)14-8-10-15(11-9-14)19(20,21)22/h3-11,13H,12H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 345.37 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 135018698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).