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

C25H28N6O2S — CID 46098769

IUPAC7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(c3c(-c4ccccc4)cnc4ncnn34)CC2)cc1
InChIInChI=1S/C25H28N6O2S/c1-2-3-7-20-10-12-22(13-11-20)34(32,33)30-16-14-29(15-17-30)24-23(21-8-5-4-6-9-21)18-26-25-27-19-28-31(24)25/h4-6,8-13,18-19H,2-3,7,14-17H2,1H3
InChIKeyZKPZUABDINQAKG-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.64
Rot. Bonds7

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

7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098769) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098769
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(c3c(-c4ccccc4)cnc4ncnn34)CC2)cc1
InChIInChI=1S/C25H28N6O2S/c1-2-3-7-20-10-12-22(13-11-20)34(32,33)30-16-14-29(15-17-30)24-23(21-8-5-4-6-9-21)18-26-25-27-19-28-31(24)25/h4-6,8-13,18-19H,2-3,7,14-17H2,1H3
InChIKeyZKPZUABDINQAKG-UHFFFAOYSA-N
XLogP3.64
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098769) is 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCc1ccc(S(=O)(=O)N2CCN(c3c(-c4ccccc4)cnc4ncnn34)CC2)cc1.
What is the InChIKey of 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZKPZUABDINQAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-2-3-7-20-10-12-22(13-11-20)34(32,33)30-16-14-29(15-17-30)24-23(21-8-5-4-6-9-21)18-26-25-27-19-28-31(24)25/h4-6,8-13,18-19H,2-3,7,14-17H2,1H3.
What are the key properties of 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 476.61 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).