N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

C14H18BrFN4 — CID 107451904

IUPACN-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Br)c(F)cc1-n1nncc1CNC(C)(C)C
InChIInChI=1S/C14H18BrFN4/c1-9-5-11(15)12(16)6-13(9)20-10(8-18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3
InChIKeyOXBCEWNHFJSELA-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.37
Rot. Bonds3

About N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 107451904) has the molecular formula C14H18BrFN4 and a molecular weight of 341.23 g/mol. Its IUPAC name is N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID107451904
Molecular FormulaC14H18BrFN4
Molecular Weight341.23 g/mol
Exact Mass340.07
IUPAC NameN-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Br)c(F)cc1-n1nncc1CNC(C)(C)C
InChIInChI=1S/C14H18BrFN4/c1-9-5-11(15)12(16)6-13(9)20-10(8-18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3
InChIKeyOXBCEWNHFJSELA-UHFFFAOYSA-N
XLogP3.37
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 107451904) is N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1cc(Br)c(F)cc1-n1nncc1CNC(C)(C)C.
What is the InChIKey of N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is OXBCEWNHFJSELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN4/c1-9-5-11(15)12(16)6-13(9)20-10(8-18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3.
What are the key properties of N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 341.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107451904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).