bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride

C31H33Cl7N12 — CID 161372896

IUPACbis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride
SMILESCN(C)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1.CN(C)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1.Cl.NCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/2C11H12Cl2N4.C9H8Cl2N4.ClH/c2*1-16(2)6-8-7-17(15-14-8)9-3-4-10(12)11(13)5-9;10-8-2-1-7(3-9(8)11)15-5-6(4-12)13-14-15;/h2*3-5,7H,6H2,1-2H3;1-3,5H,4,12H2;1H
InChIKeyUQPJFLYEOJYOJC-UHFFFAOYSA-N
MW821.86 g/mol
LogP7.73
Rot. Bonds8

About bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride

bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride (PubChem CID 161372896) has the molecular formula C31H33Cl7N12 and a molecular weight of 821.86 g/mol. Its IUPAC name is bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Namebis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride
PubChem CID161372896
Molecular FormulaC31H33Cl7N12
Molecular Weight821.86 g/mol
Exact Mass818.08
IUPAC Namebis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride
SMILESCN(C)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1.CN(C)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1.Cl.NCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/2C11H12Cl2N4.C9H8Cl2N4.ClH/c2*1-16(2)6-8-7-17(15-14-8)9-3-4-10(12)11(13)5-9;10-8-2-1-7(3-9(8)11)15-5-6(4-12)13-14-15;/h2*3-5,7H,6H2,1-2H3;1-3,5H,4,12H2;1H
InChIKeyUQPJFLYEOJYOJC-UHFFFAOYSA-N
XLogP7.73
TPSA124.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.86
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid
CID 122036737
[1-(4-chlorophenyl)triazol-4-yl]methanamine;hydrochloride
CID 178201309
N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 138051886
[1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid
CID 146424923
1-[1-(3H-benzimidazol-5-yl)triazol-4-yl]-N,N-dimethylmethanamine
CID 166295022
2-[1-(3,4-dichlorophenyl)triazol-4-yl]propan-2-amine
CID 63998520
[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 55029966
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 166384443
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine
CID 75509231
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol
CID 75503411
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate
CID 1475823
1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole
CID 75501795

Frequently Asked Questions

What is the IUPAC name of bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride?
The IUPAC name of bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride (CID 161372896) is bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride.
What is the SMILES notation for bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride?
The canonical SMILES for bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride is CN(C)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1.CN(C)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1.Cl.NCc1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride?
The InChIKey is UQPJFLYEOJYOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12Cl2N4.C9H8Cl2N4.ClH/c2*1-16(2)6-8-7-17(15-14-8)9-3-4-10(12)11(13)5-9;10-8-2-1-7(3-9(8)11)15-5-6(4-12)13-14-15;/h2*3-5,7H,6H2,1-2H3;1-3,5H,4,12H2;1H.
What are the key properties of bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride?
bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride has a molecular weight of 821.86 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 161372896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).