4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one

C6H5BrN6O — CID 136827945

IUPAC4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one
SMILESNc1nc(Br)n(-c2cc(=O)[nH]cn2)n1
InChIInChI=1S/C6H5BrN6O/c7-5-11-6(8)12-13(5)3-1-4(14)10-2-9-3/h1-2H,(H2,8,12)(H,9,10,14)
InChIKeyXZHPLMKKZJWCFX-UHFFFAOYSA-N
MW257.05 g/mol
LogP-0.30
Rot. Bonds1

About 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one

4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one (PubChem CID 136827945) has the molecular formula C6H5BrN6O and a molecular weight of 257.05 g/mol. Its IUPAC name is 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one
PubChem CID136827945
Molecular FormulaC6H5BrN6O
Molecular Weight257.05 g/mol
Exact Mass255.97
IUPAC Name4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one
SMILESNc1nc(Br)n(-c2cc(=O)[nH]cn2)n1
InChIInChI=1S/C6H5BrN6O/c7-5-11-6(8)12-13(5)3-1-4(14)10-2-9-3/h1-2H,(H2,8,12)(H,9,10,14)
InChIKeyXZHPLMKKZJWCFX-UHFFFAOYSA-N
XLogP-0.30
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.05
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one (CID 136827945) is 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one is Nc1nc(Br)n(-c2cc(=O)[nH]cn2)n1.
What is the InChIKey of 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one?
The InChIKey is XZHPLMKKZJWCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN6O/c7-5-11-6(8)12-13(5)3-1-4(14)10-2-9-3/h1-2H,(H2,8,12)(H,9,10,14).
What are the key properties of 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one?
4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one has a molecular weight of 257.05 g/mol, XLogP of -0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136827945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).