N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

C25H23N5O2S — CID 20878535

IUPACN-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2ccccc23)c(C)c1
InChIInChI=1S/C25H23N5O2S/c1-16-13-17(2)22(18(3)14-16)33(31,32)25-24-27-23(26-15-19-9-5-4-6-10-19)20-11-7-8-12-21(20)30(24)29-28-25/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyCOCAKXIZJVWWBQ-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.65
Rot. Bonds5

About N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878535) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID20878535
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC NameN-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2ccccc23)c(C)c1
InChIInChI=1S/C25H23N5O2S/c1-16-13-17(2)22(18(3)14-16)33(31,32)25-24-27-23(26-15-19-9-5-4-6-10-19)20-11-7-8-12-21(20)30(24)29-28-25/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyCOCAKXIZJVWWBQ-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-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878536
N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878552
N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878453
3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 20878487
3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 51365891
N-[(3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 71821097
3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 71699747
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878523
3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 2138049
3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 20878611
3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 2135166
3-(benzenesulfonyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine
CID 20878438

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (CID 20878535) is N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2ccccc23)c(C)c1.
What is the InChIKey of N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is COCAKXIZJVWWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-16-13-17(2)22(18(3)14-16)33(31,32)25-24-27-23(26-15-19-9-5-4-6-10-19)20-11-7-8-12-21(20)30(24)29-28-25/h4-14H,15H2,1-3H3,(H,26,27).
What are the key properties of N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[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 N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).