N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C15H20BrClN4 — CID 115567852

IUPACN-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CC)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H20BrClN4/c1-3-7-18-14(9-15-19-10-20-21(15)4-2)11-5-6-13(17)12(16)8-11/h5-6,8,10,14,18H,3-4,7,9H2,1-2H3
InChIKeyXSBHMBWHWOYUBJ-UHFFFAOYSA-N
MW371.71 g/mol
LogP4.00
Rot. Bonds7

About N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 115567852) has the molecular formula C15H20BrClN4 and a molecular weight of 371.71 g/mol. Its IUPAC name is N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID115567852
Molecular FormulaC15H20BrClN4
Molecular Weight371.71 g/mol
Exact Mass370.06
IUPAC NameN-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CC)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H20BrClN4/c1-3-7-18-14(9-15-19-10-20-21(15)4-2)11-5-6-13(17)12(16)8-11/h5-6,8,10,14,18H,3-4,7,9H2,1-2H3
InChIKeyXSBHMBWHWOYUBJ-UHFFFAOYSA-N
XLogP4.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

N-[1-(3,4-dimethylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002147
N-[1-(3-bromo-4-chlorophenyl)-2-(1-ethylimidazol-2-yl)ethyl]propan-1-amine
CID 115567715
N-[1-(3-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 66423667
N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002224
N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002017
1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105002257
N-[1-(3-bromo-4-chlorophenyl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 107989126
N-[1-(3-bromo-4-chlorophenyl)-2-(2-bromophenyl)ethyl]propan-1-amine
CID 115567839
1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003241
1-(3-bromo-4-chlorophenyl)-N-propylpentan-1-amine
CID 115567747
N-[1-(4-bromo-3-chlorophenyl)-2-(1-ethylimidazol-2-yl)ethyl]propan-1-amine
CID 105009542
N-[1-(3-bromo-4-chlorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 115567846

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 115567852) is N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1CC)c1ccc(Cl)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is XSBHMBWHWOYUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN4/c1-3-7-18-14(9-15-19-10-20-21(15)4-2)11-5-6-13(17)12(16)8-11/h5-6,8,10,14,18H,3-4,7,9H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 371.71 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115567852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).