7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine

C21H21N7O2S — CID 26844974

IUPAC7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C21H21N7O2S/c29-31(30,18-9-5-2-6-10-18)27-13-11-26(12-14-27)20-19-21(23-16-22-20)28(25-24-19)15-17-7-3-1-4-8-17/h1-10,16H,11-15H2
InChIKeyZLOKRWFSMBTSGJ-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.78
Rot. Bonds5

About 7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine

7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine (PubChem CID 26844974) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
PubChem CID26844974
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C21H21N7O2S/c29-31(30,18-9-5-2-6-10-18)27-13-11-26(12-14-27)20-19-21(23-16-22-20)28(25-24-19)15-17-7-3-1-4-8-17/h1-10,16H,11-15H2
InChIKeyZLOKRWFSMBTSGJ-UHFFFAOYSA-N
XLogP1.78
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine (CID 26844974) is 7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine is O=S(=O)(c1ccccc1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1.
What is the InChIKey of 7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine?
The InChIKey is ZLOKRWFSMBTSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c29-31(30,18-9-5-2-6-10-18)27-13-11-26(12-14-27)20-19-21(23-16-22-20)28(25-24-19)15-17-7-3-1-4-8-17/h1-10,16H,11-15H2.
What are the key properties of 7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine?
7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine has a molecular weight of 435.51 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 26844974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).