3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

C25H23N5O2S — CID 71699747

IUPAC3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2C)c2ccccc23)cc1C
InChIInChI=1S/C25H23N5O2S/c1-16-12-13-20(14-18(16)3)33(31,32)25-24-27-23(26-15-19-9-5-4-8-17(19)2)21-10-6-7-11-22(21)30(24)29-28-25/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyDOZSSCNBUQXVGR-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.65
Rot. Bonds5

About 3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 71699747) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID71699747
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2C)c2ccccc23)cc1C
InChIInChI=1S/C25H23N5O2S/c1-16-12-13-20(14-18(16)3)33(31,32)25-24-27-23(26-15-19-9-5-4-8-17(19)2)21-10-6-7-11-22(21)30(24)29-28-25/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyDOZSSCNBUQXVGR-UHFFFAOYSA-N
XLogP4.65
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (CID 71699747) is 3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2C)c2ccccc23)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is DOZSSCNBUQXVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-16-12-13-20(14-18(16)3)33(31,32)25-24-27-23(26-15-19-9-5-4-8-17(19)2)21-10-6-7-11-22(21)30(24)29-28-25/h4-14H,15H2,1-3H3,(H,26,27).
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 457.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 71699747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).