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

C16H9F6N3 — CID 139033821

IUPAC3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccccc1-n1nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C16H9F6N3/c17-15(18,19)11-8-4-5-9-12(11)25-14(16(20,21)22)23-13(24-25)10-6-2-1-3-7-10/h1-9H
InChIKeyODCRVUQKDOCGHS-UHFFFAOYSA-N
MW357.26 g/mol
LogP4.97
Rot. Bonds2

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

3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 139033821) has the molecular formula C16H9F6N3 and a molecular weight of 357.26 g/mol. Its IUPAC name is 3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID139033821
Molecular FormulaC16H9F6N3
Molecular Weight357.26 g/mol
Exact Mass357.07
IUPAC Name3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccccc1-n1nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C16H9F6N3/c17-15(18,19)11-8-4-5-9-12(11)25-14(16(20,21)22)23-13(24-25)10-6-2-1-3-7-10/h1-9H
InChIKeyODCRVUQKDOCGHS-UHFFFAOYSA-N
XLogP4.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 54.97
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
5-phenyl-1-(3-(trifluoromethyl)phenyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 2393120
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
3-chloro-4,5-diphenyl-4H-1,2,4-triazole
CID 12267314
1-(4-methylphenyl)-5-phenyl-1H-tetrazole
CID 3638362
1-(2-Methylphenyl)-5-phenyl-1H-tetrazole
CID 2054464
2-[4-amino-5-(2-aminophenyl)-4H-1,2,4-triazol-3-yl]phenylamine
CID 3818607
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
3,4-Diphenyl-4H-1,2,4-triazole
CID 5199040
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-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 139033821) is 3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is FC(F)(F)c1ccccc1-n1nc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is ODCRVUQKDOCGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3/c17-15(18,19)11-8-4-5-9-12(11)25-14(16(20,21)22)23-13(24-25)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 357.26 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 139033821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).