4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline

C11H13BrN4 — CID 62722487

IUPAC4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCCc1nc(-c2cc(Br)ccc2N)n(C)n1
InChIInChI=1S/C11H13BrN4/c1-3-10-14-11(16(2)15-10)8-6-7(12)4-5-9(8)13/h4-6H,3,13H2,1-2H3
InChIKeyCOKHFDUFKKWYDB-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.39
Rot. Bonds2

About 4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline

4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 62722487) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID62722487
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCCc1nc(-c2cc(Br)ccc2N)n(C)n1
InChIInChI=1S/C11H13BrN4/c1-3-10-14-11(16(2)15-10)8-6-7(12)4-5-9(8)13/h4-6H,3,13H2,1-2H3
InChIKeyCOKHFDUFKKWYDB-UHFFFAOYSA-N
XLogP2.39
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline
CID 62720513
5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
CID 62721631
3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline
CID 166843859
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline
CID 62722488
5-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-1H-pyrazol-3-amine
CID 64527319
4-bromo-2-(1-methylimidazol-4-yl)aniline
CID 163393520
4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline
CID 63653874
5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole
CID 102042995
5-(2-amino-5-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597483
3-(2,5-dibromophenyl)-4-ethyl-1-methylpyrazol-5-amine
CID 114373221
[5-(2-bromophenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82487227
ethyl 5-(5-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182559

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline (CID 62722487) is 4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline is CCc1nc(-c2cc(Br)ccc2N)n(C)n1.
What is the InChIKey of 4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is COKHFDUFKKWYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-3-10-14-11(16(2)15-10)8-6-7(12)4-5-9(8)13/h4-6H,3,13H2,1-2H3.
What are the key properties of 4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline?
4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 281.16 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62722487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).