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

C8H12F3N3 — CID 59539763

IUPAC3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1c(C(C)(C)C)nnc1C(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-7(2,3)5-12-13-6(14(5)4)8(9,10)11/h1-4H3
InChIKeyILGCYTBKQXKIMA-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.13
Rot. Bonds

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

3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 59539763) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID59539763
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1c(C(C)(C)C)nnc1C(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-7(2,3)5-12-13-6(14(5)4)8(9,10)11/h1-4H3
InChIKeyILGCYTBKQXKIMA-UHFFFAOYSA-N
XLogP2.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole (CID 59539763) is 3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole is Cn1c(C(C)(C)C)nnc1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is ILGCYTBKQXKIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-7(2,3)5-12-13-6(14(5)4)8(9,10)11/h1-4H3.
What are the key properties of 3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 207.20 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 59539763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).