3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one

C17H13BrN4O3 — CID 136666276

IUPAC3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ncnn3C(c3ccc(Br)cc3)C2)c(=O)o1
InChIInChI=1S/C17H13BrN4O3/c1-9-6-14(23)15(16(24)25-9)12-7-13(10-2-4-11(18)5-3-10)22-17(21-12)19-8-20-22/h2-6,8,13,23H,7H2,1H3
InChIKeyWJQYVGYJOBDDMB-UHFFFAOYSA-N
MW401.22 g/mol
LogP3.12
Rot. Bonds2

About 3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one

3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 136666276) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is 3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID136666276
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Name3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ncnn3C(c3ccc(Br)cc3)C2)c(=O)o1
InChIInChI=1S/C17H13BrN4O3/c1-9-6-14(23)15(16(24)25-9)12-7-13(10-2-4-11(18)5-3-10)22-17(21-12)19-8-20-22/h2-6,8,13,23H,7H2,1H3
InChIKeyWJQYVGYJOBDDMB-UHFFFAOYSA-N
XLogP3.12
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one (CID 136666276) is 3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=Nc3ncnn3C(c3ccc(Br)cc3)C2)c(=O)o1.
What is the InChIKey of 3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is WJQYVGYJOBDDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c1-9-6-14(23)15(16(24)25-9)12-7-13(10-2-4-11(18)5-3-10)22-17(21-12)19-8-20-22/h2-6,8,13,23H,7H2,1H3.
What are the key properties of 3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one?
3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 401.22 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-bromophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 136666276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).