[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine

C13H16BrFN4 — CID 112593408

IUPAC[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)n1c(CN)nnc1-c1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFN4/c1-13(2,3)19-11(7-16)17-18-12(19)9-6-8(15)4-5-10(9)14/h4-6H,7,16H2,1-3H3
InChIKeyOYEQIFGPJQFMMN-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.06
Rot. Bonds2

About [5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine

[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593408) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is [5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
PubChem CID112593408
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC Name[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)n1c(CN)nnc1-c1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFN4/c1-13(2,3)19-11(7-16)17-18-12(19)9-6-8(15)4-5-10(9)14/h4-6H,7,16H2,1-3H3
InChIKeyOYEQIFGPJQFMMN-UHFFFAOYSA-N
XLogP3.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-tert-butyl-5-(2-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593345
4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 113302014
4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
CID 113301986
3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole
CID 115399393
[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301718
[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 115944139
5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine
CID 91146016
3-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301981
[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944100
3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole
CID 115395337
[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 115396431
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944081

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine (CID 112593408) is [5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine is CC(C)(C)n1c(CN)nnc1-c1cc(F)ccc1Br.
What is the InChIKey of [5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is OYEQIFGPJQFMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-13(2,3)19-11(7-16)17-18-12(19)9-6-8(15)4-5-10(9)14/h4-6H,7,16H2,1-3H3.
What are the key properties of [5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine?
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 327.20 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).