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

C11H10F3N3 — CID 131896163

IUPAC3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1nc(C)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C11H10F3N3/c1-7-15-8(2)17(16-7)10-5-3-9(4-6-10)11(12,13)14/h3-6H,1-2H3
InChIKeyNYOCYOKTCXYXBX-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.90
Rot. Bonds1

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

3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 131896163) has the molecular formula C11H10F3N3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID131896163
Molecular FormulaC11H10F3N3
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1nc(C)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C11H10F3N3/c1-7-15-8(2)17(16-7)10-5-3-9(4-6-10)11(12,13)14/h3-6H,1-2H3
InChIKeyNYOCYOKTCXYXBX-UHFFFAOYSA-N
XLogP2.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 131896163) is 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is Cc1nc(C)n(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is NYOCYOKTCXYXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3/c1-7-15-8(2)17(16-7)10-5-3-9(4-6-10)11(12,13)14/h3-6H,1-2H3.
What are the key properties of 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 241.22 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 131896163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).