5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine

C6H6BrN7 — CID 130565306

IUPAC5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine
SMILESNc1nnc(-c2ncncc2Br)n1N
InChIInChI=1S/C6H6BrN7/c7-3-1-10-2-11-4(3)5-12-13-6(8)14(5)9/h1-2H,9H2,(H2,8,13)
InChIKeyHBDUSAZEFKPYIR-UHFFFAOYSA-N
MW256.07 g/mol
LogP-0.21
Rot. Bonds1

About 5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine

5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine (PubChem CID 130565306) has the molecular formula C6H6BrN7 and a molecular weight of 256.07 g/mol. Its IUPAC name is 5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine
PubChem CID130565306
Molecular FormulaC6H6BrN7
Molecular Weight256.07 g/mol
Exact Mass254.99
IUPAC Name5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine
SMILESNc1nnc(-c2ncncc2Br)n1N
InChIInChI=1S/C6H6BrN7/c7-3-1-10-2-11-4(3)5-12-13-6(8)14(5)9/h1-2H,9H2,(H2,8,13)
InChIKeyHBDUSAZEFKPYIR-UHFFFAOYSA-N
XLogP-0.21
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine (CID 130565306) is 5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine is Nc1nnc(-c2ncncc2Br)n1N.
What is the InChIKey of 5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine?
The InChIKey is HBDUSAZEFKPYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN7/c7-3-1-10-2-11-4(3)5-12-13-6(8)14(5)9/h1-2H,9H2,(H2,8,13).
What are the key properties of 5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine?
5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine has a molecular weight of 256.07 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromopyrimidin-4-yl)-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 130565306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).