7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C17H20N6O2S — CID 646022

IUPAC7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n2ncnc2n1
InChIInChI=1S/C17H20N6O2S/c1-14-11-16(23-17(20-14)18-13-19-23)21-7-9-22(10-8-21)26(24,25)12-15-5-3-2-4-6-15/h2-6,11,13H,7-10,12H2,1H3
InChIKeyQHMJMNCHVUQVPW-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.08
Rot. Bonds4

About 7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 646022) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID646022
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n2ncnc2n1
InChIInChI=1S/C17H20N6O2S/c1-14-11-16(23-17(20-14)18-13-19-23)21-7-9-22(10-8-21)26(24,25)12-15-5-3-2-4-6-15/h2-6,11,13H,7-10,12H2,1H3
InChIKeyQHMJMNCHVUQVPW-UHFFFAOYSA-N
XLogP1.08
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 646022) is 7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n2ncnc2n1.
What is the InChIKey of 7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QHMJMNCHVUQVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-14-11-16(23-17(20-14)18-13-19-23)21-7-9-22(10-8-21)26(24,25)12-15-5-3-2-4-6-15/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of 7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 372.45 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 646022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).