N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine

C11H12BrFN4 — CID 79743205

IUPACN-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ncn[nH]1)c1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFN4/c1-2-14-10(11-15-6-16-17-11)8-5-7(12)3-4-9(8)13/h3-6,10,14H,2H2,1H3,(H,15,16,17)
InChIKeyTUXQZXBLFXAELR-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.41
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine

N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine (PubChem CID 79743205) has the molecular formula C11H12BrFN4 and a molecular weight of 299.15 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
PubChem CID79743205
Molecular FormulaC11H12BrFN4
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ncn[nH]1)c1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFN4/c1-2-14-10(11-15-6-16-17-11)8-5-7(12)3-4-9(8)13/h3-6,10,14H,2H2,1H3,(H,15,16,17)
InChIKeyTUXQZXBLFXAELR-UHFFFAOYSA-N
XLogP2.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 79743288
N-[(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490176
N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 65360302
N-[(5-bromo-2-fluorophenyl)-(4-ethoxyphenyl)methyl]ethanamine
CID 43489424
N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine
CID 105011782
N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 79704367
N-[(5-bromo-2-fluorophenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 114894890
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]ethanamine
CID 61104179
N-[(5-bromo-2-fluorophenyl)-(thiadiazol-4-yl)methyl]ethanamine
CID 105167406
N-[(5-bromo-2-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 114894914
N-[(4-bromophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 62516024
N-[(5-bromo-2-fluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81049108

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine (CID 79743205) is N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine is CCNC(c1ncn[nH]1)c1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The InChIKey is TUXQZXBLFXAELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4/c1-2-14-10(11-15-6-16-17-11)8-5-7(12)3-4-9(8)13/h3-6,10,14H,2H2,1H3,(H,15,16,17).
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine has a molecular weight of 299.15 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 79743205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).