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

C14H16F3N3 — CID 15171056

IUPAC3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1nc(C(C)(C)C)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3/c1-9-18-12(13(2,3)4)19-20(9)11-7-5-6-10(8-11)14(15,16)17/h5-8H,1-4H3
InChIKeyXQKMXSSYLLEPFW-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.89
Rot. Bonds1

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

3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 15171056) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID15171056
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1nc(C(C)(C)C)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3/c1-9-18-12(13(2,3)4)19-20(9)11-7-5-6-10(8-11)14(15,16)17/h5-8H,1-4H3
InChIKeyXQKMXSSYLLEPFW-UHFFFAOYSA-N
XLogP3.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 15171056) is 3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is Cc1nc(C(C)(C)C)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is XQKMXSSYLLEPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-9-18-12(13(2,3)4)19-20(9)11-7-5-6-10(8-11)14(15,16)17/h5-8H,1-4H3.
What are the key properties of 3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 283.30 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 15171056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).