2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine

C11H13BrN4 — CID 82489374

IUPAC2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCc1nc(CCN)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C11H13BrN4/c1-8-14-11(5-6-13)16(15-8)10-4-2-3-9(12)7-10/h2-4,7H,5-6,13H2,1H3
InChIKeyMNOFGHPTGLPOEJ-UHFFFAOYSA-N
MW281.16 g/mol
LogP1.84
Rot. Bonds3

About 2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine

2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 82489374) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
PubChem CID82489374
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCc1nc(CCN)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C11H13BrN4/c1-8-14-11(5-6-13)16(15-8)10-4-2-3-9(12)7-10/h2-4,7H,5-6,13H2,1H3
InChIKeyMNOFGHPTGLPOEJ-UHFFFAOYSA-N
XLogP1.84
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine (CID 82489374) is 2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine is Cc1nc(CCN)n(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is MNOFGHPTGLPOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-8-14-11(5-6-13)16(15-8)10-4-2-3-9(12)7-10/h2-4,7H,5-6,13H2,1H3.
What are the key properties of 2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 281.16 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 82489374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).