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

C22H20F2N6O3S — CID 46098426

IUPAC7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C22H20F2N6O3S/c1-33-17-5-2-15(3-6-17)18-13-25-22-26-14-27-30(22)21(18)28-8-10-29(11-9-28)34(31,32)20-7-4-16(23)12-19(20)24/h2-7,12-14H,8-11H2,1H3
InChIKeyCSHZDGVFIKFTGA-UHFFFAOYSA-N
MW486.50 g/mol
LogP2.59
Rot. Bonds5

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

7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098426) has the molecular formula C22H20F2N6O3S and a molecular weight of 486.50 g/mol. Its IUPAC name is 7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098426
Molecular FormulaC22H20F2N6O3S
Molecular Weight486.50 g/mol
Exact Mass486.13
IUPAC Name7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C22H20F2N6O3S/c1-33-17-5-2-15(3-6-17)18-13-25-22-26-14-27-30(22)21(18)28-8-10-29(11-9-28)34(31,32)20-7-4-16(23)12-19(20)24/h2-7,12-14H,8-11H2,1H3
InChIKeyCSHZDGVFIKFTGA-UHFFFAOYSA-N
XLogP2.59
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098426) is 7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2cnc3ncnn3c2N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of 7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CSHZDGVFIKFTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3S/c1-33-17-5-2-15(3-6-17)18-13-25-22-26-14-27-30(22)21(18)28-8-10-29(11-9-28)34(31,32)20-7-4-16(23)12-19(20)24/h2-7,12-14H,8-11H2,1H3.
What are the key properties of 7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 486.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).