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

C26H25N5O2S — CID 20878552

IUPACN-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCCc2ccccc2)c2ccccc23)c(C)c1
InChIInChI=1S/C26H25N5O2S/c1-17-15-18(2)23(19(3)16-17)34(32,33)26-25-28-24(27-14-13-20-9-5-4-6-10-20)21-11-7-8-12-22(21)31(25)30-29-26/h4-12,15-16H,13-14H2,1-3H3,(H,27,28)
InChIKeySCWXSFJRZBIYEC-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.69
Rot. Bonds6

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

N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878552) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID20878552
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCCc2ccccc2)c2ccccc23)c(C)c1
InChIInChI=1S/C26H25N5O2S/c1-17-15-18(2)23(19(3)16-17)34(32,33)26-25-28-24(27-14-13-20-9-5-4-6-10-20)21-11-7-8-12-22(21)31(25)30-29-26/h4-12,15-16H,13-14H2,1-3H3,(H,27,28)
InChIKeySCWXSFJRZBIYEC-UHFFFAOYSA-N
XLogP4.69
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (CID 20878552) is N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCCc2ccccc2)c2ccccc23)c(C)c1.
What is the InChIKey of N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is SCWXSFJRZBIYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-17-15-18(2)23(19(3)16-17)34(32,33)26-25-28-24(27-14-13-20-9-5-4-6-10-20)21-11-7-8-12-22(21)31(25)30-29-26/h4-12,15-16H,13-14H2,1-3H3,(H,27,28).
What are the key properties of N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 471.59 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).