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

C8H14FN3 — CID 129180655

IUPAC3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CF)nnc1C(C)(C)C
InChIInChI=1S/C8H14FN3/c1-8(2,3)7-11-10-6(5-9)12(7)4/h5H2,1-4H3
InChIKeyKJQLFVDQXCMMDA-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.58
Rot. Bonds1

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

3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole (PubChem CID 129180655) has the molecular formula C8H14FN3 and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole
PubChem CID129180655
Molecular FormulaC8H14FN3
Molecular Weight171.22 g/mol
Exact Mass171.12
IUPAC Name3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CF)nnc1C(C)(C)C
InChIInChI=1S/C8H14FN3/c1-8(2,3)7-11-10-6(5-9)12(7)4/h5H2,1-4H3
InChIKeyKJQLFVDQXCMMDA-UHFFFAOYSA-N
XLogP1.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.58
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-(fluoromethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole (CID 129180655) is 3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole is Cn1c(CF)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole?
The InChIKey is KJQLFVDQXCMMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FN3/c1-8(2,3)7-11-10-6(5-9)12(7)4/h5H2,1-4H3.
What are the key properties of 3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole?
3-tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole has a molecular weight of 171.22 g/mol, XLogP of 1.58, 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-(fluoromethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 129180655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).