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

C11H11BrF2N4 — CID 164902880

IUPAC1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1nc(C)nn1-c1cc(F)cc(Br)c1F
InChIInChI=1S/C11H11BrF2N4/c1-6-16-10(5-15-2)18(17-6)9-4-7(13)3-8(12)11(9)14/h3-4,15H,5H2,1-2H3
InChIKeyOKPSYVCXZLWWIO-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.34
Rot. Bonds3

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

1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine (PubChem CID 164902880) has the molecular formula C11H11BrF2N4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
PubChem CID164902880
Molecular FormulaC11H11BrF2N4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1nc(C)nn1-c1cc(F)cc(Br)c1F
InChIInChI=1S/C11H11BrF2N4/c1-6-16-10(5-15-2)18(17-6)9-4-7(13)3-8(12)11(9)14/h3-4,15H,5H2,1-2H3
InChIKeyOKPSYVCXZLWWIO-UHFFFAOYSA-N
XLogP2.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.34
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-methylmethanamine?
The IUPAC name of 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine (CID 164902880) is 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine is CNCc1nc(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-methylmethanamine?
The InChIKey is OKPSYVCXZLWWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N4/c1-6-16-10(5-15-2)18(17-6)9-4-7(13)3-8(12)11(9)14/h3-4,15H,5H2,1-2H3.
What are the key properties of 1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine?
1-[2-(3-bromo-2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine has a molecular weight of 317.14 g/mol, XLogP of 2.34, 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-methylmethanamine is sourced from PubChem (CID 164902880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).