7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H22N6O4S2 — CID 47058431

IUPAC7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(c3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)CC2)n2ncnc2n1
InChIInChI=1S/C18H22N6O4S2/c1-13-10-17(24-18(21-13)19-12-20-24)23-8-6-22(7-9-23)15-5-4-14(29(2,25)26)11-16(15)30(3,27)28/h4-5,10-12H,6-9H2,1-3H3
InChIKeyQQDFHRCUKORWBT-UHFFFAOYSA-N
MW450.55 g/mol
LogP0.57
Rot. Bonds4

About 7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 47058431) has the molecular formula C18H22N6O4S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID47058431
Molecular FormulaC18H22N6O4S2
Molecular Weight450.55 g/mol
Exact Mass450.11
IUPAC Name7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(c3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)CC2)n2ncnc2n1
InChIInChI=1S/C18H22N6O4S2/c1-13-10-17(24-18(21-13)19-12-20-24)23-8-6-22(7-9-23)15-5-4-14(29(2,25)26)11-16(15)30(3,27)28/h4-5,10-12H,6-9H2,1-3H3
InChIKeyQQDFHRCUKORWBT-UHFFFAOYSA-N
XLogP0.57
TPSA117.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 6484700
7-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 91956600
5-methyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 163347886
7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 122154137
7-(4-cyclopropylidenepiperidin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 121184229
7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 47090522
furan-2-yl-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 646747
7-chloro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline
CID 31408699
2-amino-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120596320
1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-ol
CID 18191380
4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133359607
[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 47058431) is 7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCN(c3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)CC2)n2ncnc2n1.
What is the InChIKey of 7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QQDFHRCUKORWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S2/c1-13-10-17(24-18(21-13)19-12-20-24)23-8-6-22(7-9-23)15-5-4-14(29(2,25)26)11-16(15)30(3,27)28/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of 7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 450.55 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 47058431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).