1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine

C13H14BrF3N4 — CID 79496626

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H14BrF3N4/c1-12(2,3)10-11(18)19-20-21(10)9-5-4-7(14)6-8(9)13(15,16)17/h4-6H,18H2,1-3H3
InChIKeyWJHVWZKBSLPNSG-UHFFFAOYSA-N
MW363.18 g/mol
LogP3.93
Rot. Bonds1

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine (PubChem CID 79496626) has the molecular formula C13H14BrF3N4 and a molecular weight of 363.18 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine
PubChem CID79496626
Molecular FormulaC13H14BrF3N4
Molecular Weight363.18 g/mol
Exact Mass362.04
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H14BrF3N4/c1-12(2,3)10-11(18)19-20-21(10)9-5-4-7(14)6-8(9)13(15,16)17/h4-6H,18H2,1-3H3
InChIKeyWJHVWZKBSLPNSG-UHFFFAOYSA-N
XLogP3.93
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine (CID 79496626) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine is CC(C)(C)c1c(N)nnn1-c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine?
The InChIKey is WJHVWZKBSLPNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N4/c1-12(2,3)10-11(18)19-20-21(10)9-5-4-7(14)6-8(9)13(15,16)17/h4-6H,18H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine has a molecular weight of 363.18 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-tert-butyltriazol-4-amine is sourced from PubChem (CID 79496626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).