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

C12H15BrN4 — CID 114060882

IUPACN-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-n2cncn2)cc1Br
InChIInChI=1S/C12H15BrN4/c1-9(2)15-6-10-3-4-11(5-12(10)13)17-8-14-7-16-17/h3-5,7-9,15H,6H2,1-2H3
InChIKeyPHGCFWIRLXVLPU-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.53
Rot. Bonds4

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

N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine (PubChem CID 114060882) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
PubChem CID114060882
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC NameN-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-n2cncn2)cc1Br
InChIInChI=1S/C12H15BrN4/c1-9(2)15-6-10-3-4-11(5-12(10)13)17-8-14-7-16-17/h3-5,7-9,15H,6H2,1-2H3
InChIKeyPHGCFWIRLXVLPU-UHFFFAOYSA-N
XLogP2.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.53
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]-2-methylpropan-2-amine
CID 114060881
[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-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114854107
1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole
CID 107085675
N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114069077
N-[[5-chloro-2-(1,2,4-triazol-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 114927325
N-[(2,5-dimethoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590010
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 107085676
N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 87011161
N-[(2-methoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590081
N-[[3-[(2-bromophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 66147990

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine (CID 114060882) is N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(-n2cncn2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
The InChIKey is PHGCFWIRLXVLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-9(2)15-6-10-3-4-11(5-12(10)13)17-8-14-7-16-17/h3-5,7-9,15H,6H2,1-2H3.
What are the key properties of N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine has a molecular weight of 295.18 g/mol, XLogP of 2.53, 4 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]propan-2-amine is sourced from PubChem (CID 114060882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).