N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine

C13H17BrN4 — CID 114060881

IUPACN-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(-n2cncn2)cc1Br
InChIInChI=1S/C13H17BrN4/c1-13(2,3)16-7-10-4-5-11(6-12(10)14)18-9-15-8-17-18/h4-6,8-9,16H,7H2,1-3H3
InChIKeyGDQOSFGMCIIJNF-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.92
Rot. Bonds3

About N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine

N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 114060881) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID114060881
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC NameN-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(-n2cncn2)cc1Br
InChIInChI=1S/C13H17BrN4/c1-13(2,3)16-7-10-4-5-11(6-12(10)14)18-9-15-8-17-18/h4-6,8-9,16H,7H2,1-3H3
InChIKeyGDQOSFGMCIIJNF-UHFFFAOYSA-N
XLogP2.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114060882
[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 107275092
1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine
CID 114061017
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 55148771
1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole
CID 107085675
N-[(2-bromo-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 75361237
N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 87011161
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 107085676
N-[[1-(3-bromo-4-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
CID 104781888
3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
CID 87011517
N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60927797
2-methyl-N-[[6-(1,2,4-triazol-1-yl)pyrazin-2-yl]methyl]propan-2-amine
CID 66450349

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine (CID 114060881) is N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(-n2cncn2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is GDQOSFGMCIIJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-13(2,3)16-7-10-4-5-11(6-12(10)14)18-9-15-8-17-18/h4-6,8-9,16H,7H2,1-3H3.
What are the key properties of N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 309.21 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 114060881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).