1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine

C12H13BrF2N4 — CID 164902894

IUPAC1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine
SMILESCNC(C)c1nc(C)nn1-c1cc(F)cc(Br)c1F
InChIInChI=1S/C12H13BrF2N4/c1-6(16-3)12-17-7(2)18-19(12)10-5-8(14)4-9(13)11(10)15/h4-6,16H,1-3H3
InChIKeyHPOIDBLGUHLOJK-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.90
Rot. Bonds3

About 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine

1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine (PubChem CID 164902894) has the molecular formula C12H13BrF2N4 and a molecular weight of 331.16 g/mol. Its IUPAC name is 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine
PubChem CID164902894
Molecular FormulaC12H13BrF2N4
Molecular Weight331.16 g/mol
Exact Mass330.03
IUPAC Name1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine
SMILESCNC(C)c1nc(C)nn1-c1cc(F)cc(Br)c1F
InChIInChI=1S/C12H13BrF2N4/c1-6(16-3)12-17-7(2)18-19(12)10-5-8(14)4-9(13)11(10)15/h4-6,16H,1-3H3
InChIKeyHPOIDBLGUHLOJK-UHFFFAOYSA-N
XLogP2.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine?
The IUPAC name of 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine (CID 164902894) is 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine?
The canonical SMILES for 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine is CNC(C)c1nc(C)nn1-c1cc(F)cc(Br)c1F.
What is the InChIKey of 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine?
The InChIKey is HPOIDBLGUHLOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N4/c1-6(16-3)12-17-7(2)18-19(12)10-5-8(14)4-9(13)11(10)15/h4-6,16H,1-3H3.
What are the key properties of 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine?
1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine has a molecular weight of 331.16 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 164902894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).