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

C22H22N6O3S — CID 645278

IUPAC7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1
InChIInChI=1S/C22H22N6O3S/c1-31-18-7-9-19(10-8-18)32(29,30)27-13-11-26(12-14-27)21-15-20(17-5-3-2-4-6-17)25-22-23-16-24-28(21)22/h2-10,15-16H,11-14H2,1H3
InChIKeyKRVIZZNNXDEORG-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.31
Rot. Bonds5

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

7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 645278) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID645278
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1
InChIInChI=1S/C22H22N6O3S/c1-31-18-7-9-19(10-8-18)32(29,30)27-13-11-26(12-14-27)21-15-20(17-5-3-2-4-6-17)25-22-23-16-24-28(21)22/h2-10,15-16H,11-14H2,1H3
InChIKeyKRVIZZNNXDEORG-UHFFFAOYSA-N
XLogP2.31
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 645278) is 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1.
What is the InChIKey of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KRVIZZNNXDEORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-31-18-7-9-19(10-8-18)32(29,30)27-13-11-26(12-14-27)21-15-20(17-5-3-2-4-6-17)25-22-23-16-24-28(21)22/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 450.52 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 645278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).