1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone

C23H16BrN5O3S — CID 20878660

IUPAC1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)cc1
InChIInChI=1S/C23H16BrN5O3S/c1-14(30)15-6-10-17(11-7-15)25-21-19-4-2-3-5-20(19)29-22(26-21)23(27-28-29)33(31,32)18-12-8-16(24)9-13-18/h2-13H,1H3,(H,25,26)
InChIKeySNEYRHOSKJNMOB-UHFFFAOYSA-N
MW522.38 g/mol
LogP4.82
Rot. Bonds5

About 1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone

1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone (PubChem CID 20878660) has the molecular formula C23H16BrN5O3S and a molecular weight of 522.38 g/mol. Its IUPAC name is 1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
PubChem CID20878660
Molecular FormulaC23H16BrN5O3S
Molecular Weight522.38 g/mol
Exact Mass521.02
IUPAC Name1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)cc1
InChIInChI=1S/C23H16BrN5O3S/c1-14(30)15-6-10-17(11-7-15)25-21-19-4-2-3-5-20(19)29-22(26-21)23(27-28-29)33(31,32)18-12-8-16(24)9-13-18/h2-13H,1H3,(H,25,26)
InChIKeySNEYRHOSKJNMOB-UHFFFAOYSA-N
XLogP4.82
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone (CID 20878660) is 1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)cc1.
What is the InChIKey of 1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
The InChIKey is SNEYRHOSKJNMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5O3S/c1-14(30)15-6-10-17(11-7-15)25-21-19-4-2-3-5-20(19)29-22(26-21)23(27-28-29)33(31,32)18-12-8-16(24)9-13-18/h2-13H,1H3,(H,25,26).
What are the key properties of 1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone has a molecular weight of 522.38 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 20878660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).