4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline

C8H7BrN4 — CID 62072644

IUPAC4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline
SMILESNc1ccc(Br)cc1-c1ncn[nH]1
InChIInChI=1S/C8H7BrN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
InChIKeyOCWUWXKYIUUICS-UHFFFAOYSA-N
MW239.08 g/mol
LogP1.82
Rot. Bonds1

About 4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline

4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 62072644) has the molecular formula C8H7BrN4 and a molecular weight of 239.08 g/mol. Its IUPAC name is 4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID62072644
Molecular FormulaC8H7BrN4
Molecular Weight239.08 g/mol
Exact Mass237.99
IUPAC Name4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline
SMILESNc1ccc(Br)cc1-c1ncn[nH]1
InChIInChI=1S/C8H7BrN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
InChIKeyOCWUWXKYIUUICS-UHFFFAOYSA-N
XLogP1.82
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of 4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline (CID 62072644) is 4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for 4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for 4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline is Nc1ccc(Br)cc1-c1ncn[nH]1.
What is the InChIKey of 4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is OCWUWXKYIUUICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13).
What are the key properties of 4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline?
4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 239.08 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 62072644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).