1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine

C13H16BrClN4 — CID 104725037

IUPAC1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1nnn(-c2cc(Cl)c(C)cc2Br)c1C
InChIInChI=1S/C13H16BrClN4/c1-7-5-10(14)12(6-11(7)15)19-9(3)13(17-18-19)8(2)16-4/h5-6,8,16H,1-4H3
InChIKeyPTFCRTZIHGRGND-UHFFFAOYSA-N
MW343.66 g/mol
LogP3.58
Rot. Bonds3

About 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine

1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine (PubChem CID 104725037) has the molecular formula C13H16BrClN4 and a molecular weight of 343.66 g/mol. Its IUPAC name is 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine
PubChem CID104725037
Molecular FormulaC13H16BrClN4
Molecular Weight343.66 g/mol
Exact Mass342.02
IUPAC Name1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1nnn(-c2cc(Cl)c(C)cc2Br)c1C
InChIInChI=1S/C13H16BrClN4/c1-7-5-10(14)12(6-11(7)15)19-9(3)13(17-18-19)8(2)16-4/h5-6,8,16H,1-4H3
InChIKeyPTFCRTZIHGRGND-UHFFFAOYSA-N
XLogP3.58
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.66
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine?
The IUPAC name of 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine (CID 104725037) is 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine is CNC(C)c1nnn(-c2cc(Cl)c(C)cc2Br)c1C.
What is the InChIKey of 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine?
The InChIKey is PTFCRTZIHGRGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN4/c1-7-5-10(14)12(6-11(7)15)19-9(3)13(17-18-19)8(2)16-4/h5-6,8,16H,1-4H3.
What are the key properties of 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine?
1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine has a molecular weight of 343.66 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 104725037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).