(4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate

C23H17BrN4O4S — CID 142653125

IUPAC(4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)c(=O)n(Cc2ccccc2)c2nnc(Br)n32)cc1
InChIInChI=1S/C23H17BrN4O4S/c1-15-7-10-18(11-8-15)33(30,31)32-17-9-12-20-19(13-17)21(29)27(14-16-5-3-2-4-6-16)23-26-25-22(24)28(20)23/h2-13H,14H2,1H3
InChIKeyZILZGKWMOPGMFH-UHFFFAOYSA-N
MW525.38 g/mol
LogP3.93
Rot. Bonds5

About (4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate

(4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate (PubChem CID 142653125) has the molecular formula C23H17BrN4O4S and a molecular weight of 525.38 g/mol. Its IUPAC name is (4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate
PubChem CID142653125
Molecular FormulaC23H17BrN4O4S
Molecular Weight525.38 g/mol
Exact Mass524.02
IUPAC Name(4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)c(=O)n(Cc2ccccc2)c2nnc(Br)n32)cc1
InChIInChI=1S/C23H17BrN4O4S/c1-15-7-10-18(11-8-15)33(30,31)32-17-9-12-20-19(13-17)21(29)27(14-16-5-3-2-4-6-16)23-26-25-22(24)28(20)23/h2-13H,14H2,1H3
InChIKeyZILZGKWMOPGMFH-UHFFFAOYSA-N
XLogP3.93
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate (CID 142653125) is (4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)c(=O)n(Cc2ccccc2)c2nnc(Br)n32)cc1.
What is the InChIKey of (4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate?
The InChIKey is ZILZGKWMOPGMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O4S/c1-15-7-10-18(11-8-15)33(30,31)32-17-9-12-20-19(13-17)21(29)27(14-16-5-3-2-4-6-16)23-26-25-22(24)28(20)23/h2-13H,14H2,1H3.
What are the key properties of (4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate?
(4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate has a molecular weight of 525.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 142653125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).