N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine

C14H17BrN4 — CID 107580475

IUPACN-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCc1cc(-n2cc(CNC3CC3)nn2)cc(C)c1Br
InChIInChI=1S/C14H17BrN4/c1-9-5-13(6-10(2)14(9)15)19-8-12(17-18-19)7-16-11-3-4-11/h5-6,8,11,16H,3-4,7H2,1-2H3
InChIKeyAZRHCGJKSIRZEU-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.90
Rot. Bonds4

About N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine

N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 107580475) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID107580475
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC NameN-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCc1cc(-n2cc(CNC3CC3)nn2)cc(C)c1Br
InChIInChI=1S/C14H17BrN4/c1-9-5-13(6-10(2)14(9)15)19-8-12(17-18-19)7-16-11-3-4-11/h5-6,8,11,16H,3-4,7H2,1-2H3
InChIKeyAZRHCGJKSIRZEU-UHFFFAOYSA-N
XLogP2.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole
CID 107579140
N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66207271
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66204621
N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205641
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205065
N-[[1-(2,3-dihydro-1H-inden-5-yl)triazol-4-yl]methyl]cyclopropanamine
CID 66204627
N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 82866050
N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 116813920
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 81271668
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107627683
N-[[1-(2,4,6-trifluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205709
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 66205668

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine (CID 107580475) is N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine is Cc1cc(-n2cc(CNC3CC3)nn2)cc(C)c1Br.
What is the InChIKey of N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is AZRHCGJKSIRZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c1-9-5-13(6-10(2)14(9)15)19-8-12(17-18-19)7-16-11-3-4-11/h5-6,8,11,16H,3-4,7H2,1-2H3.
What are the key properties of N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 321.22 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107580475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).