5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one

C7H7BrN6O — CID 137273839

IUPAC5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCc2cn[nH]n2)c1Br
InChIInChI=1S/C7H7BrN6O/c8-5-6(10-3-11-7(5)15)9-1-4-2-12-14-13-4/h2-3H,1H2,(H,12,13,14)(H2,9,10,11,15)
InChIKeyBKHMOAHOLHNWKM-UHFFFAOYSA-N
MW271.08 g/mol
LogP0.26
Rot. Bonds3

About 5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one

5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 137273839) has the molecular formula C7H7BrN6O and a molecular weight of 271.08 g/mol. Its IUPAC name is 5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID137273839
Molecular FormulaC7H7BrN6O
Molecular Weight271.08 g/mol
Exact Mass269.99
IUPAC Name5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCc2cn[nH]n2)c1Br
InChIInChI=1S/C7H7BrN6O/c8-5-6(10-3-11-7(5)15)9-1-4-2-12-14-13-4/h2-3H,1H2,(H,12,13,14)(H2,9,10,11,15)
InChIKeyBKHMOAHOLHNWKM-UHFFFAOYSA-N
XLogP0.26
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-(2H-triazol-4-yl)-1H-pyrimidin-6-one
CID 80494307
5-bromo-4-hydroxy-2-(2H-triazol-4-yl)-1H-pyrimidin-6-one
CID 80494543
5-bromo-4-methyl-2-(2H-triazol-4-yl)-1H-pyrimidin-6-one
CID 136278617
4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one
CID 137272886

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one (CID 137273839) is 5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCc2cn[nH]n2)c1Br.
What is the InChIKey of 5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is BKHMOAHOLHNWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN6O/c8-5-6(10-3-11-7(5)15)9-1-4-2-12-14-13-4/h2-3H,1H2,(H,12,13,14)(H2,9,10,11,15).
What are the key properties of 5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 271.08 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2H-triazol-4-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137273839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).