7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C23H23ClN6O4S — CID 46098616

IUPAC7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C23H23ClN6O4S/c1-33-20-7-6-16(12-21(20)34-2)19-14-25-23-26-15-27-30(23)22(19)28-8-10-29(11-9-28)35(31,32)18-5-3-4-17(24)13-18/h3-7,12-15H,8-11H2,1-2H3
InChIKeyVOSHCKCVAJUNMI-UHFFFAOYSA-N
MW515.00 g/mol
LogP2.97
Rot. Bonds6

About 7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098616) has the molecular formula C23H23ClN6O4S and a molecular weight of 515.00 g/mol. Its IUPAC name is 7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098616
Molecular FormulaC23H23ClN6O4S
Molecular Weight515.00 g/mol
Exact Mass514.12
IUPAC Name7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C23H23ClN6O4S/c1-33-20-7-6-16(12-21(20)34-2)19-14-25-23-26-15-27-30(23)22(19)28-8-10-29(11-9-28)35(31,32)18-5-3-4-17(24)13-18/h3-7,12-15H,8-11H2,1-2H3
InChIKeyVOSHCKCVAJUNMI-UHFFFAOYSA-N
XLogP2.97
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.00
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098658
6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098692
6-(3,4-dimethoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097536
6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098567
2-(2,5-dimethoxyphenyl)-1-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone
CID 46098521
7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098773
ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate
CID 46109313
2-[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 24720159
7-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098728
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071556
6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098419
7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098701

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098616) is 7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2cnc3ncnn3c2N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1OC.
What is the InChIKey of 7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VOSHCKCVAJUNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4S/c1-33-20-7-6-16(12-21(20)34-2)19-14-25-23-26-15-27-30(23)22(19)28-8-10-29(11-9-28)35(31,32)18-5-3-4-17(24)13-18/h3-7,12-15H,8-11H2,1-2H3.
What are the key properties of 7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 515.00 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).