4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole

C16H9F6N3 — CID 162410979

IUPAC4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole
SMILESFC(F)(F)c1ccc(-c2n[nH]nc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H9F6N3/c17-15(18,19)11-5-1-9(2-6-11)13-14(24-25-23-13)10-3-7-12(8-4-10)16(20,21)22/h1-8H,(H,23,24,25)
InChIKeyANEWUEZRHLIEKY-UHFFFAOYSA-N
MW357.26 g/mol
LogP5.18
Rot. Bonds2

About 4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole

4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole (PubChem CID 162410979) has the molecular formula C16H9F6N3 and a molecular weight of 357.26 g/mol. Its IUPAC name is 4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole.

Molecular Properties

Compound Name4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole
PubChem CID162410979
Molecular FormulaC16H9F6N3
Molecular Weight357.26 g/mol
Exact Mass357.07
IUPAC Name4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole
SMILESFC(F)(F)c1ccc(-c2n[nH]nc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H9F6N3/c17-15(18,19)11-5-1-9(2-6-11)13-14(24-25-23-13)10-3-7-12(8-4-10)16(20,21)22/h1-8H,(H,23,24,25)
InChIKeyANEWUEZRHLIEKY-UHFFFAOYSA-N
XLogP5.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.26
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-Diphenyl-1,2,3-triazole
CID 613500
5-methyl-4-phenyl-1H-1,2,3-triazole
CID 12207442
US10626095, Example 53
CID 117822233
4-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazole
CID 9899224
4-(4-methylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437843
5-Iodo-4-phenyl-1H-1,2,3-triazole
CID 46834223
4,5-Diphenyl-1H-1,2,3-triazol-1-amine
CID 271096
1-(1,1,2,3,3,3-Hexafluoropropyl)-4,5-diphenyl-1,2,3-triazole
CID 606021
Fluorophenyl-triazole
CID 129892511
2-Methyl-4,5-diphenyltriazole
CID 12207436
4-([1,1'-Biphenyl]-4-yl)-1H-1,2,3-triazole
CID 51346178
4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole
CID 71498121

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole?
The IUPAC name of 4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole (CID 162410979) is 4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole.
What is the SMILES notation for 4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole?
The canonical SMILES for 4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole is FC(F)(F)c1ccc(-c2n[nH]nc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole?
The InChIKey is ANEWUEZRHLIEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3/c17-15(18,19)11-5-1-9(2-6-11)13-14(24-25-23-13)10-3-7-12(8-4-10)16(20,21)22/h1-8H,(H,23,24,25).
What are the key properties of 4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole?
4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole has a molecular weight of 357.26 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole is sourced from PubChem (CID 162410979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).