4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline

C12H12BrF3N4 — CID 60790481

IUPAC4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCc1nnc(CNc2ccc(Br)cc2C(F)(F)F)n1C
InChIInChI=1S/C12H12BrF3N4/c1-7-18-19-11(20(7)2)6-17-10-4-3-8(13)5-9(10)12(14,15)16/h3-5,17H,6H2,1-2H3
InChIKeyKIEIFOXCEHKKJO-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.52
Rot. Bonds3

About 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline

4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 60790481) has the molecular formula C12H12BrF3N4 and a molecular weight of 349.15 g/mol. Its IUPAC name is 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID60790481
Molecular FormulaC12H12BrF3N4
Molecular Weight349.15 g/mol
Exact Mass348.02
IUPAC Name4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCc1nnc(CNc2ccc(Br)cc2C(F)(F)F)n1C
InChIInChI=1S/C12H12BrF3N4/c1-7-18-19-11(20(7)2)6-17-10-4-3-8(13)5-9(10)12(14,15)16/h3-5,17H,6H2,1-2H3
InChIKeyKIEIFOXCEHKKJO-UHFFFAOYSA-N
XLogP3.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline (CID 60790481) is 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline is Cc1nnc(CNc2ccc(Br)cc2C(F)(F)F)n1C.
What is the InChIKey of 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is KIEIFOXCEHKKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N4/c1-7-18-19-11(20(7)2)6-17-10-4-3-8(13)5-9(10)12(14,15)16/h3-5,17H,6H2,1-2H3.
What are the key properties of 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 349.15 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 60790481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).