2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

C11H13BrN4 — CID 103083999

IUPAC2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCc1cc(Br)ccc1-c1n[nH]c(CCN)n1
InChIInChI=1S/C11H13BrN4/c1-7-6-8(12)2-3-9(7)11-14-10(4-5-13)15-16-11/h2-3,6H,4-5,13H2,1H3,(H,14,15,16)
InChIKeyXNWVRQBBUISLER-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.04
Rot. Bonds3

About 2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 103083999) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID103083999
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCc1cc(Br)ccc1-c1n[nH]c(CCN)n1
InChIInChI=1S/C11H13BrN4/c1-7-6-8(12)2-3-9(7)11-14-10(4-5-13)15-16-11/h2-3,6H,4-5,13H2,1H3,(H,14,15,16)
InChIKeyXNWVRQBBUISLER-UHFFFAOYSA-N
XLogP2.04
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 103084180
2-[3-(4-tert-butyl-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82483721
3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole
CID 103084158
2-[3-(4-methoxy-2,3,5-trimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82484722
3-(5-bromo-2-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 61278949
2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 115568502
2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 96669762
3-(4-bromo-2-methylphenyl)-1,2,4-thiadiazol-5-amine
CID 103083523
5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 61279545
3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole
CID 107963148
2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82479526
3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389362

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 103083999) is 2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is Cc1cc(Br)ccc1-c1n[nH]c(CCN)n1.
What is the InChIKey of 2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is XNWVRQBBUISLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-7-6-8(12)2-3-9(7)11-14-10(4-5-13)15-16-11/h2-3,6H,4-5,13H2,1H3,(H,14,15,16).
What are the key properties of 2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 281.16 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 103083999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).