1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine

C15H20BrClN4 — CID 105000124

IUPAC1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCNC(Cc1ncnn1CC(C)C)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H20BrClN4/c1-10(2)8-21-15(19-9-20-21)7-14(18-3)12-6-11(16)4-5-13(12)17/h4-6,9-10,14,18H,7-8H2,1-3H3
InChIKeyZZIVMDNNCQAFFE-UHFFFAOYSA-N
MW371.71 g/mol
LogP3.85
Rot. Bonds6

About 1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine

1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 105000124) has the molecular formula C15H20BrClN4 and a molecular weight of 371.71 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID105000124
Molecular FormulaC15H20BrClN4
Molecular Weight371.71 g/mol
Exact Mass370.06
IUPAC Name1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCNC(Cc1ncnn1CC(C)C)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H20BrClN4/c1-10(2)8-21-15(19-9-20-21)7-14(18-3)12-6-11(16)4-5-13(12)17/h4-6,9-10,14,18H,7-8H2,1-3H3
InChIKeyZZIVMDNNCQAFFE-UHFFFAOYSA-N
XLogP3.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999862
1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105002257
1-(4-bromo-2-chlorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002924
1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 114906400
[1-(3-bromo-5-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]hydrazine
CID 107948328
1-(3-bromo-4-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115566519
1-(2,4-dichlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105002097
N-methyl-1-(5-methylfuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999895
N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(5-methylthiophen-2-yl)ethanamine
CID 104999943
1-(5-bromo-2-chlorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830664
1-(5-ethylfuran-2-yl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 105000098
(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine
CID 102946997

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine (CID 105000124) is 1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine is CNC(Cc1ncnn1CC(C)C)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is ZZIVMDNNCQAFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN4/c1-10(2)8-21-15(19-9-20-21)7-14(18-3)12-6-11(16)4-5-13(12)17/h4-6,9-10,14,18H,7-8H2,1-3H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 371.71 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 105000124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).