3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

C25H23N5O3S — CID 20878611

IUPAC3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccc(OC)c2)c2ccccc23)cc1
InChIInChI=1S/C25H23N5O3S/c1-3-17-11-13-20(14-12-17)34(31,32)25-24-27-23(26-16-18-7-6-8-19(15-18)33-2)21-9-4-5-10-22(21)30(24)29-28-25/h4-15H,3,16H2,1-2H3,(H,26,27)
InChIKeyKNFPXZQSFDBEHN-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.29
Rot. Bonds7

About 3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878611) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID20878611
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccc(OC)c2)c2ccccc23)cc1
InChIInChI=1S/C25H23N5O3S/c1-3-17-11-13-20(14-12-17)34(31,32)25-24-27-23(26-16-18-7-6-8-19(15-18)33-2)21-9-4-5-10-22(21)30(24)29-28-25/h4-15H,3,16H2,1-2H3,(H,26,27)
InChIKeyKNFPXZQSFDBEHN-UHFFFAOYSA-N
XLogP4.29
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (CID 20878611) is 3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccc(OC)c2)c2ccccc23)cc1.
What is the InChIKey of 3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is KNFPXZQSFDBEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-3-17-11-13-20(14-12-17)34(31,32)25-24-27-23(26-16-18-7-6-8-19(15-18)33-2)21-9-4-5-10-22(21)30(24)29-28-25/h4-15H,3,16H2,1-2H3,(H,26,27).
What are the key properties of 3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 473.56 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).