6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one

C23H15BrN4O2 — CID 6622729

IUPAC6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESO=C(Cn1c(=O)n2nc(-c3ccccc3)nc2c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN4O2/c24-17-12-10-15(11-13-17)20(29)14-27-19-9-5-4-8-18(19)22-25-21(26-28(22)23(27)30)16-6-2-1-3-7-16/h1-13H,14H2
InChIKeyVRDPLGFAGZDZLZ-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.36
Rot. Bonds4

About 6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one

6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one (PubChem CID 6622729) has the molecular formula C23H15BrN4O2 and a molecular weight of 459.30 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one
PubChem CID6622729
Molecular FormulaC23H15BrN4O2
Molecular Weight459.30 g/mol
Exact Mass458.04
IUPAC Name6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESO=C(Cn1c(=O)n2nc(-c3ccccc3)nc2c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN4O2/c24-17-12-10-15(11-13-17)20(29)14-27-19-9-5-4-8-18(19)22-25-21(26-28(22)23(27)30)16-6-2-1-3-7-16/h1-13H,14H2
InChIKeyVRDPLGFAGZDZLZ-UHFFFAOYSA-N
XLogP4.36
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one (CID 6622729) is 6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one.
What is the SMILES notation for 6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The canonical SMILES for 6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one is O=C(Cn1c(=O)n2nc(-c3ccccc3)nc2c2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The InChIKey is VRDPLGFAGZDZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O2/c24-17-12-10-15(11-13-17)20(29)14-27-19-9-5-4-8-18(19)22-25-21(26-28(22)23(27)30)16-6-2-1-3-7-16/h1-13H,14H2.
What are the key properties of 6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one has a molecular weight of 459.30 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one is sourced from PubChem (CID 6622729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).