1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine

C13H15BrCl2N4 — CID 107792886

IUPAC1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnn(-c2ccc(Br)c(Cl)c2Cl)c1C
InChIInChI=1S/C13H15BrCl2N4/c1-4-17-7(2)13-8(3)20(19-18-13)10-6-5-9(14)11(15)12(10)16/h5-7,17H,4H2,1-3H3
InChIKeyMLFINGHMFOYZFB-UHFFFAOYSA-N
MW378.10 g/mol
LogP4.32
Rot. Bonds4

About 1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine

1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine (PubChem CID 107792886) has the molecular formula C13H15BrCl2N4 and a molecular weight of 378.10 g/mol. Its IUPAC name is 1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
PubChem CID107792886
Molecular FormulaC13H15BrCl2N4
Molecular Weight378.10 g/mol
Exact Mass375.99
IUPAC Name1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnn(-c2ccc(Br)c(Cl)c2Cl)c1C
InChIInChI=1S/C13H15BrCl2N4/c1-4-17-7(2)13-8(3)20(19-18-13)10-6-5-9(14)11(15)12(10)16/h5-7,17H,4H2,1-3H3
InChIKeyMLFINGHMFOYZFB-UHFFFAOYSA-N
XLogP4.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine (CID 107792886) is 1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine is CCNC(C)c1nnn(-c2ccc(Br)c(Cl)c2Cl)c1C.
What is the InChIKey of 1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The InChIKey is MLFINGHMFOYZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2N4/c1-4-17-7(2)13-8(3)20(19-18-13)10-6-5-9(14)11(15)12(10)16/h5-7,17H,4H2,1-3H3.
What are the key properties of 1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine has a molecular weight of 378.10 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 107792886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).