3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine

C23H25N7O3S — CID 26844964

IUPAC3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
SMILESCCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C23H25N7O3S/c1-3-33-19-8-6-18(7-9-19)30-23-21(26-27-30)22(24-16-25-23)28-12-14-29(15-13-28)34(31,32)20-10-4-17(2)5-11-20/h4-11,16H,3,12-15H2,1-2H3
InChIKeyLFPJRHOBCQWEML-UHFFFAOYSA-N
MW479.57 g/mol
LogP2.43
Rot. Bonds6

About 3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine

3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine (PubChem CID 26844964) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
PubChem CID26844964
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC Name3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
SMILESCCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C23H25N7O3S/c1-3-33-19-8-6-18(7-9-19)30-23-21(26-27-30)22(24-16-25-23)28-12-14-29(15-13-28)34(31,32)20-10-4-17(2)5-11-20/h4-11,16H,3,12-15H2,1-2H3
InChIKeyLFPJRHOBCQWEML-UHFFFAOYSA-N
XLogP2.43
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine (CID 26844964) is 3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine is CCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ncnc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The InChIKey is LFPJRHOBCQWEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-3-33-19-8-6-18(7-9-19)30-23-21(26-27-30)22(24-16-25-23)28-12-14-29(15-13-28)34(31,32)20-10-4-17(2)5-11-20/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine has a molecular weight of 479.57 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 26844964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).