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

C15H13BrN4 — CID 61361374

IUPAC5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2ccc(Br)cc2N)n1-c1ccccc1
InChIInChI=1S/C15H13BrN4/c1-10-18-19-15(13-8-7-11(16)9-14(13)17)20(10)12-5-3-2-4-6-12/h2-9H,17H2,1H3
InChIKeyAMSQPXUZDYCSSF-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.59
Rot. Bonds2

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

5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline (PubChem CID 61361374) has the molecular formula C15H13BrN4 and a molecular weight of 329.20 g/mol. Its IUPAC name is 5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline
PubChem CID61361374
Molecular FormulaC15H13BrN4
Molecular Weight329.20 g/mol
Exact Mass328.03
IUPAC Name5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2ccc(Br)cc2N)n1-c1ccccc1
InChIInChI=1S/C15H13BrN4/c1-10-18-19-15(13-8-7-11(16)9-14(13)17)20(10)12-5-3-2-4-6-12/h2-9H,17H2,1H3
InChIKeyAMSQPXUZDYCSSF-UHFFFAOYSA-N
XLogP3.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline (CID 61361374) is 5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline is Cc1nnc(-c2ccc(Br)cc2N)n1-c1ccccc1.
What is the InChIKey of 5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is AMSQPXUZDYCSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4/c1-10-18-19-15(13-8-7-11(16)9-14(13)17)20(10)12-5-3-2-4-6-12/h2-9H,17H2,1H3.
What are the key properties of 5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline?
5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 329.20 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61361374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).