6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C26H30N6O2S — CID 46098790

IUPAC6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C26H30N6O2S/c1-19(2)22-9-11-23(12-10-22)35(33,34)31-15-13-30(14-16-31)25-24(17-21-7-5-4-6-8-21)20(3)29-26-27-18-28-32(25)26/h4-12,18-19H,13-17H2,1-3H3
InChIKeyMMWJMDVRJILFDU-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.66
Rot. Bonds6

About 6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098790) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098790
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C26H30N6O2S/c1-19(2)22-9-11-23(12-10-22)35(33,34)31-15-13-30(14-16-31)25-24(17-21-7-5-4-6-8-21)20(3)29-26-27-18-28-32(25)26/h4-12,18-19H,13-17H2,1-3H3
InChIKeyMMWJMDVRJILFDU-UHFFFAOYSA-N
XLogP3.66
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098763
6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098508
N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
CID 46098796
2-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
CID 6472403
6-benzyl-7-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762019
6-benzyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762020
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 46098328
1-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-methylbut-2-en-1-one
CID 46098334
ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098751
ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate
CID 46098232
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 3574687
ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098408

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098790) is 6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2ncnn2c(N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is MMWJMDVRJILFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-19(2)22-9-11-23(12-10-22)35(33,34)31-15-13-30(14-16-31)25-24(17-21-7-5-4-6-8-21)20(3)29-26-27-18-28-32(25)26/h4-12,18-19H,13-17H2,1-3H3.
What are the key properties of 6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 490.63 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).