N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

C26H25N5O3S — CID 18559717

IUPACN-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCCOc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccccc12
InChIInChI=1S/C26H25N5O3S/c1-4-34-23-12-8-6-10-21(23)27-24-20-9-5-7-11-22(20)31-25(28-24)26(29-30-31)35(32,33)19-15-13-18(14-16-19)17(2)3/h5-17H,4H2,1-3H3,(H,27,28)
InChIKeyXPKAKFSXZWJURA-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.38
Rot. Bonds7

About N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 18559717) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID18559717
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC NameN-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCCOc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccccc12
InChIInChI=1S/C26H25N5O3S/c1-4-34-23-12-8-6-10-21(23)27-24-20-9-5-7-11-22(20)31-25(28-24)26(29-30-31)35(32,33)19-15-13-18(14-16-19)17(2)3/h5-17H,4H2,1-3H3,(H,27,28)
InChIKeyXPKAKFSXZWJURA-UHFFFAOYSA-N
XLogP5.38
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (CID 18559717) is N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is CCOc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccccc12.
What is the InChIKey of N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is XPKAKFSXZWJURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-4-34-23-12-8-6-10-21(23)27-24-20-9-5-7-11-22(20)31-25(28-24)26(29-30-31)35(32,33)19-15-13-18(14-16-19)17(2)3/h5-17H,4H2,1-3H3,(H,27,28).
What are the key properties of N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 487.59 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 18559717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).