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

C9H14F3N3 — CID 59539542

IUPAC3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCn1c(CC(F)(F)F)nnc1C(C)(C)C
InChIInChI=1S/C9H14F3N3/c1-8(2,3)7-14-13-6(15(7)4)5-9(10,11)12/h5H2,1-4H3
InChIKeyRGYAAOQRPSQWEI-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.22
Rot. Bonds1

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

3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 59539542) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID59539542
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCn1c(CC(F)(F)F)nnc1C(C)(C)C
InChIInChI=1S/C9H14F3N3/c1-8(2,3)7-14-13-6(15(7)4)5-9(10,11)12/h5H2,1-4H3
InChIKeyRGYAAOQRPSQWEI-UHFFFAOYSA-N
XLogP2.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.22
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-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 59539542) is 3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cn1c(CC(F)(F)F)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is RGYAAOQRPSQWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-8(2,3)7-14-13-6(15(7)4)5-9(10,11)12/h5H2,1-4H3.
What are the key properties of 3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 221.23 g/mol, XLogP of 2.22, 1 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-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 59539542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).