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

C23H19N5O2S — CID 20878453

IUPACN-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C23H19N5O2S/c1-16-11-13-18(14-12-16)31(29,30)23-22-25-21(24-15-17-7-3-2-4-8-17)19-9-5-6-10-20(19)28(22)27-26-23/h2-14H,15H2,1H3,(H,24,25)
InChIKeyDKMYAYNVNSMPNA-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.03
Rot. Bonds5

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

N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878453) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID20878453
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC NameN-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C23H19N5O2S/c1-16-11-13-18(14-12-16)31(29,30)23-22-25-21(24-15-17-7-3-2-4-8-17)19-9-5-6-10-20(19)28(22)27-26-23/h2-14H,15H2,1H3,(H,24,25)
InChIKeyDKMYAYNVNSMPNA-UHFFFAOYSA-N
XLogP4.03
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (CID 20878453) is N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2ccccc23)cc1.
What is the InChIKey of N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is DKMYAYNVNSMPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-16-11-13-18(14-12-16)31(29,30)23-22-25-21(24-15-17-7-3-2-4-8-17)19-9-5-6-10-20(19)28(22)27-26-23/h2-14H,15H2,1H3,(H,24,25).
What are the key properties of N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 429.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).