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

C25H23N5O2S — CID 20878487

IUPAC3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1
InChIInChI=1S/C25H23N5O2S/c1-16-8-11-19(12-9-16)15-26-23-21-6-4-5-7-22(21)30-24(27-23)25(28-29-30)33(31,32)20-13-10-17(2)18(3)14-20/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyTTZMGWBUJBIXLK-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.65
Rot. Bonds5

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

3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878487) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID20878487
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1
InChIInChI=1S/C25H23N5O2S/c1-16-8-11-19(12-9-16)15-26-23-21-6-4-5-7-22(21)30-24(27-23)25(28-29-30)33(31,32)20-13-10-17(2)18(3)14-20/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyTTZMGWBUJBIXLK-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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Related Compounds

N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878453
3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 71699747
N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878535
N-(3,4-dimethylphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878563
N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878536
3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 2138049
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878523
N-[(3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 71821097
3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2138076
3-(4-methylphenyl)sulfonyl-N-propan-2-yltriazolo[1,5-a]quinazolin-5-amine
CID 7470701
3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 20878611
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878461

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (CID 20878487) is 3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is Cc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is TTZMGWBUJBIXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-16-8-11-19(12-9-16)15-26-23-21-6-4-5-7-22(21)30-24(27-23)25(28-29-30)33(31,32)20-13-10-17(2)18(3)14-20/h4-14H,15H2,1-3H3,(H,26,27).
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
3-(3,4-dimethylphenyl)sulfonyl-N-[(4-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-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).