5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine

C6H5BrN6 — CID 130565305

IUPAC5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ncncc2Br)n1
InChIInChI=1S/C6H5BrN6/c7-3-1-9-2-10-4(3)5-11-6(8)13-12-5/h1-2H,(H3,8,11,12,13)
InChIKeyOEFWYOUTEYPJGZ-UHFFFAOYSA-N
MW241.05 g/mol
LogP0.61
Rot. Bonds1

About 5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine

5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 130565305) has the molecular formula C6H5BrN6 and a molecular weight of 241.05 g/mol. Its IUPAC name is 5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID130565305
Molecular FormulaC6H5BrN6
Molecular Weight241.05 g/mol
Exact Mass239.98
IUPAC Name5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ncncc2Br)n1
InChIInChI=1S/C6H5BrN6/c7-3-1-9-2-10-4(3)5-11-6(8)13-12-5/h1-2H,(H3,8,11,12,13)
InChIKeyOEFWYOUTEYPJGZ-UHFFFAOYSA-N
XLogP0.61
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.05
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine (CID 130565305) is 5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2ncncc2Br)n1.
What is the InChIKey of 5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is OEFWYOUTEYPJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN6/c7-3-1-9-2-10-4(3)5-11-6(8)13-12-5/h1-2H,(H3,8,11,12,13).
What are the key properties of 5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine?
5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 241.05 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromopyrimidin-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 130565305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).