6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C24H26N6O2S — CID 46098730

IUPAC6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCc1ccc(S(=O)(=O)N2CCN(c3c(-c4ccccc4)cnc4ncnn34)CC2)cc1
InChIInChI=1S/C24H26N6O2S/c1-2-6-19-9-11-21(12-10-19)33(31,32)29-15-13-28(14-16-29)23-22(20-7-4-3-5-8-20)17-25-24-26-18-27-30(23)24/h3-5,7-12,17-18H,2,6,13-16H2,1H3
InChIKeyNYUNCACTPHOQIS-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.25
Rot. Bonds6

About 6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098730) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098730
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCc1ccc(S(=O)(=O)N2CCN(c3c(-c4ccccc4)cnc4ncnn34)CC2)cc1
InChIInChI=1S/C24H26N6O2S/c1-2-6-19-9-11-21(12-10-19)33(31,32)29-15-13-28(14-16-29)23-22(20-7-4-3-5-8-20)17-25-24-26-18-27-30(23)24/h3-5,7-12,17-18H,2,6,13-16H2,1H3
InChIKeyNYUNCACTPHOQIS-UHFFFAOYSA-N
XLogP3.25
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098730) is 6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is CCCc1ccc(S(=O)(=O)N2CCN(c3c(-c4ccccc4)cnc4ncnn34)CC2)cc1.
What is the InChIKey of 6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NYUNCACTPHOQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-2-6-19-9-11-21(12-10-19)33(31,32)29-15-13-28(14-16-29)23-22(20-7-4-3-5-8-20)17-25-24-26-18-27-30(23)24/h3-5,7-12,17-18H,2,6,13-16H2,1H3.
What are the key properties of 6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 462.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-7-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).