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

C25H21N5O3S — CID 20911433

IUPAC1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1
InChIInChI=1S/C25H21N5O3S/c1-15-8-13-20(14-16(15)2)34(32,33)25-24-27-23(26-19-11-9-18(10-12-19)17(3)31)21-6-4-5-7-22(21)30(24)29-28-25/h4-14H,1-3H3,(H,26,27)
InChIKeyLHKQXDVNXKWRHB-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.67
Rot. Bonds5

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

1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone (PubChem CID 20911433) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
PubChem CID20911433
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1
InChIInChI=1S/C25H21N5O3S/c1-15-8-13-20(14-16(15)2)34(32,33)25-24-27-23(26-19-11-9-18(10-12-19)17(3)31)21-6-4-5-7-22(21)30(24)29-28-25/h4-14H,1-3H3,(H,26,27)
InChIKeyLHKQXDVNXKWRHB-UHFFFAOYSA-N
XLogP4.67
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone (CID 20911433) is 1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1.
What is the InChIKey of 1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
The InChIKey is LHKQXDVNXKWRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-15-8-13-20(14-16(15)2)34(32,33)25-24-27-23(26-19-11-9-18(10-12-19)17(3)31)21-6-4-5-7-22(21)30(24)29-28-25/h4-14H,1-3H3,(H,26,27).
What are the key properties of 1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone has a molecular weight of 471.54 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 20911433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).