1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine

C10H10BrFN4 — CID 164902887

IUPAC1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1ncnn1-c1cccc(Br)c1F
InChIInChI=1S/C10H10BrFN4/c1-13-5-9-14-6-15-16(9)8-4-2-3-7(11)10(8)12/h2-4,6,13H,5H2,1H3
InChIKeyWVFBAEIDWVRUPK-UHFFFAOYSA-N
MW285.12 g/mol
LogP1.89
Rot. Bonds3

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

1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine (PubChem CID 164902887) has the molecular formula C10H10BrFN4 and a molecular weight of 285.12 g/mol. Its IUPAC name is 1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
PubChem CID164902887
Molecular FormulaC10H10BrFN4
Molecular Weight285.12 g/mol
Exact Mass284.01
IUPAC Name1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1ncnn1-c1cccc(Br)c1F
InChIInChI=1S/C10H10BrFN4/c1-13-5-9-14-6-15-16(9)8-4-2-3-7(11)10(8)12/h2-4,6,13H,5H2,1H3
InChIKeyWVFBAEIDWVRUPK-UHFFFAOYSA-N
XLogP1.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine (CID 164902887) is 1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine is CNCc1ncnn1-c1cccc(Br)c1F.
What is the InChIKey of 1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
The InChIKey is WVFBAEIDWVRUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4/c1-13-5-9-14-6-15-16(9)8-4-2-3-7(11)10(8)12/h2-4,6,13H,5H2,1H3.
What are the key properties of 1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
1-[2-(3-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine has a molecular weight of 285.12 g/mol, XLogP of 1.89, 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-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 164902887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).