7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C26H30N6O3S — CID 46098773

IUPAC7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(c3c(-c4ccc(OC)cc4)cnc4ncnn34)CC2)cc1
InChIInChI=1S/C26H30N6O3S/c1-3-4-5-20-6-12-23(13-7-20)36(33,34)31-16-14-30(15-17-31)25-24(18-27-26-28-19-29-32(25)26)21-8-10-22(35-2)11-9-21/h6-13,18-19H,3-5,14-17H2,1-2H3
InChIKeyPKRTYAYEBXALDX-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.65
Rot. Bonds8

About 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098773) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098773
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(c3c(-c4ccc(OC)cc4)cnc4ncnn34)CC2)cc1
InChIInChI=1S/C26H30N6O3S/c1-3-4-5-20-6-12-23(13-7-20)36(33,34)31-16-14-30(15-17-31)25-24(18-27-26-28-19-29-32(25)26)21-8-10-22(35-2)11-9-21/h6-13,18-19H,3-5,14-17H2,1-2H3
InChIKeyPKRTYAYEBXALDX-UHFFFAOYSA-N
XLogP3.65
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098769
2-[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 24720159
6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098419
7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098701
4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 46098723
7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097588
ethyl 1-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
CID 46097541
7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098616
7-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098728
6-(4-methoxyphenyl)-7-[4-(1-phenylethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097569
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098773) is 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCc1ccc(S(=O)(=O)N2CCN(c3c(-c4ccc(OC)cc4)cnc4ncnn34)CC2)cc1.
What is the InChIKey of 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PKRTYAYEBXALDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-3-4-5-20-6-12-23(13-7-20)36(33,34)31-16-14-30(15-17-31)25-24(18-27-26-28-19-29-32(25)26)21-8-10-22(35-2)11-9-21/h6-13,18-19H,3-5,14-17H2,1-2H3.
What are the key properties of 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 506.63 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).