bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride

C20H25Br2Cl3N8 — CID 163346129

IUPACbis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride
SMILESCl.Cl.Cl.NCc1cn(Cc2ccccc2Br)nn1.NCc1cn(Cc2ccccc2Br)nn1
InChIInChI=1S/2C10H11BrN4.3ClH/c2*11-10-4-2-1-3-8(10)6-15-7-9(5-12)13-14-15;;;/h2*1-4,7H,5-6,12H2;3*1H
InChIKeyCBVIRAJCZXYGIS-UHFFFAOYSA-N
MW643.64 g/mol
LogP4.36
Rot. Bonds6

About bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride

bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride (PubChem CID 163346129) has the molecular formula C20H25Br2Cl3N8 and a molecular weight of 643.64 g/mol. Its IUPAC name is bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride.

Molecular Properties

Compound Namebis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride
PubChem CID163346129
Molecular FormulaC20H25Br2Cl3N8
Molecular Weight643.64 g/mol
Exact Mass639.96
IUPAC Namebis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride
SMILESCl.Cl.Cl.NCc1cn(Cc2ccccc2Br)nn1.NCc1cn(Cc2ccccc2Br)nn1
InChIInChI=1S/2C10H11BrN4.3ClH/c2*11-10-4-2-1-3-8(10)6-15-7-9(5-12)13-14-15;;;/h2*1-4,7H,5-6,12H2;3*1H
InChIKeyCBVIRAJCZXYGIS-UHFFFAOYSA-N
XLogP4.36
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.64
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778147
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569
N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191718
(2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 82824371
1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114161090
[1-[[2-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]methanamine
CID 122241298
1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine
CID 114161233
tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate
CID 163349907
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanamine
CID 114933213
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715
4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
CID 62394253
4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539082

Frequently Asked Questions

What is the IUPAC name of bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride?
The IUPAC name of bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride (CID 163346129) is bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride.
What is the SMILES notation for bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride?
The canonical SMILES for bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride is Cl.Cl.Cl.NCc1cn(Cc2ccccc2Br)nn1.NCc1cn(Cc2ccccc2Br)nn1.
What is the InChIKey of bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride?
The InChIKey is CBVIRAJCZXYGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11BrN4.3ClH/c2*11-10-4-2-1-3-8(10)6-15-7-9(5-12)13-14-15;;;/h2*1-4,7H,5-6,12H2;3*1H.
What are the key properties of bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride?
bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride has a molecular weight of 643.64 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride is sourced from PubChem (CID 163346129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).