1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine

C13H16BrClN4 — CID 105002257

IUPAC1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
SMILESCCn1ncnc1CC(NC)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H16BrClN4/c1-3-19-13(17-8-18-19)7-12(16-2)10-6-9(14)4-5-11(10)15/h4-6,8,12,16H,3,7H2,1-2H3
InChIKeyYFSGXUPJAMOIMC-UHFFFAOYSA-N
MW343.66 g/mol
LogP3.22
Rot. Bonds5

About 1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine

1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine (PubChem CID 105002257) has the molecular formula C13H16BrClN4 and a molecular weight of 343.66 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
PubChem CID105002257
Molecular FormulaC13H16BrClN4
Molecular Weight343.66 g/mol
Exact Mass342.02
IUPAC Name1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
SMILESCCn1ncnc1CC(NC)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H16BrClN4/c1-3-19-13(17-8-18-19)7-12(16-2)10-6-9(14)4-5-11(10)15/h4-6,8,12,16H,3,7H2,1-2H3
InChIKeyYFSGXUPJAMOIMC-UHFFFAOYSA-N
XLogP3.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.66
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 105000124
1-(4-bromo-2-chlorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002924
1-(2,4-dichlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105002097
1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105001989
1-(2,5-dichlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999862
1-(2-chloro-3-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105001821
1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 114906400
N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002017
N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115567852
1-(2-ethoxyphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 115533904
1-(2-bromo-4-chlorophenyl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 107993991
1-(5-bromo-2-chlorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830664

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine (CID 105002257) is 1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine is CCn1ncnc1CC(NC)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine?
The InChIKey is YFSGXUPJAMOIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN4/c1-3-19-13(17-8-18-19)7-12(16-2)10-6-9(14)4-5-11(10)15/h4-6,8,12,16H,3,7H2,1-2H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine?
1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine has a molecular weight of 343.66 g/mol, XLogP of 3.22, 5 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)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine is sourced from PubChem (CID 105002257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).