5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine

C13H14F4N4 — CID 79496627

IUPAC5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4N4/c1-12(2,3)10-11(18)19-20-21(10)7-4-5-9(14)8(6-7)13(15,16)17/h4-6H,18H2,1-3H3
InChIKeyPHFDABARMJHXAM-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.30
Rot. Bonds1

About 5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine

5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine (PubChem CID 79496627) has the molecular formula C13H14F4N4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine
PubChem CID79496627
Molecular FormulaC13H14F4N4
Molecular Weight302.28 g/mol
Exact Mass302.12
IUPAC Name5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4N4/c1-12(2,3)10-11(18)19-20-21(10)7-4-5-9(14)8(6-7)13(15,16)17/h4-6H,18H2,1-3H3
InChIKeyPHFDABARMJHXAM-UHFFFAOYSA-N
XLogP3.30
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine?
The IUPAC name of 5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine (CID 79496627) is 5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine.
What is the SMILES notation for 5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine?
The canonical SMILES for 5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine is CC(C)(C)c1c(N)nnn1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine?
The InChIKey is PHFDABARMJHXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4/c1-12(2,3)10-11(18)19-20-21(10)7-4-5-9(14)8(6-7)13(15,16)17/h4-6H,18H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine?
5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine has a molecular weight of 302.28 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine is sourced from PubChem (CID 79496627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).