N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

C25H21N5O4S — CID 20878523

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)c1
InChIInChI=1S/C25H21N5O4S/c1-15-7-8-16(2)22(11-15)35(31,32)25-24-27-23(18-5-3-4-6-19(18)30(24)29-28-25)26-13-17-9-10-20-21(12-17)34-14-33-20/h3-12H,13-14H2,1-2H3,(H,26,27)
InChIKeyDXUXGTGMZYLURC-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.07
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878523) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID20878523
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)c1
InChIInChI=1S/C25H21N5O4S/c1-15-7-8-16(2)22(11-15)35(31,32)25-24-27-23(18-5-3-4-6-19(18)30(24)29-28-25)26-13-17-9-10-20-21(12-17)34-14-33-20/h3-12H,13-14H2,1-2H3,(H,26,27)
InChIKeyDXUXGTGMZYLURC-UHFFFAOYSA-N
XLogP4.07
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (CID 20878523) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is DXUXGTGMZYLURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-15-7-8-16(2)22(11-15)35(31,32)25-24-27-23(18-5-3-4-6-19(18)30(24)29-28-25)26-13-17-9-10-20-21(12-17)34-14-33-20/h3-12H,13-14H2,1-2H3,(H,26,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 487.54 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).