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

C25H23N5O3S — CID 2138076

IUPAC3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCCOc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1
InChIInChI=1S/C25H23N5O3S/c1-4-33-19-12-10-18(11-13-19)26-23-21-7-5-6-8-22(21)30-24(27-23)25(28-29-30)34(31,32)20-14-9-16(2)17(3)15-20/h5-15H,4H2,1-3H3,(H,26,27)
InChIKeyVVSFTQPMHKCAJV-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.87
Rot. Bonds6

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

3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 2138076) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID2138076
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCCOc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1
InChIInChI=1S/C25H23N5O3S/c1-4-33-19-12-10-18(11-13-19)26-23-21-7-5-6-8-22(21)30-24(27-23)25(28-29-30)34(31,32)20-14-9-16(2)17(3)15-20/h5-15H,4H2,1-3H3,(H,26,27)
InChIKeyVVSFTQPMHKCAJV-UHFFFAOYSA-N
XLogP4.87
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethylphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878563
3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137387
3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 71699747
3-(benzenesulfonyl)-N-(4-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137376
3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 20878487
N-(3-chloro-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 16804498
3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137386
3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 51365891
N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 18559717
N-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 18590254
1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
CID 20878660
3-(benzenesulfonyl)-N-(2-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 20878557

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine (CID 2138076) is 3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine is CCOc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is VVSFTQPMHKCAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-4-33-19-12-10-18(11-13-19)26-23-21-7-5-6-8-22(21)30-24(27-23)25(28-29-30)34(31,32)20-14-9-16(2)17(3)15-20/h5-15H,4H2,1-3H3,(H,26,27).
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine?
3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 473.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 2138076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).