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

C11H13BrN4 — CID 103886572

IUPACN-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(NCc1ccccc1Br)c1ncn[nH]1
InChIInChI=1S/C11H13BrN4/c1-8(11-14-7-15-16-11)13-6-9-4-2-3-5-10(9)12/h2-5,7-8,13H,6H2,1H3,(H,14,15,16)
InChIKeyBMGNLOPDTDMGCL-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.42
Rot. Bonds4

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

N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 103886572) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID103886572
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC NameN-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(NCc1ccccc1Br)c1ncn[nH]1
InChIInChI=1S/C11H13BrN4/c1-8(11-14-7-15-16-11)13-6-9-4-2-3-5-10(9)12/h2-5,7-8,13H,6H2,1H3,(H,14,15,16)
InChIKeyBMGNLOPDTDMGCL-UHFFFAOYSA-N
XLogP2.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]acetamide
CID 106282108
methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952914
4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 114167887
2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 106282032
1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60978097
N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282290
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952879
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100
2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 114167990
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952905
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106281876

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 103886572) is N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is CC(NCc1ccccc1Br)c1ncn[nH]1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is BMGNLOPDTDMGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-8(11-14-7-15-16-11)13-6-9-4-2-3-5-10(9)12/h2-5,7-8,13H,6H2,1H3,(H,14,15,16).
What are the key properties of N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 281.16 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 103886572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).