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

C17H19BrN6O3S — CID 47090522

IUPAC7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C17H19BrN6O3S/c1-12-9-16(24-17(21-12)19-11-20-24)22-5-7-23(8-6-22)28(25,26)15-10-13(18)3-4-14(15)27-2/h3-4,9-11H,5-8H2,1-2H3
InChIKeyABVMIZXOXVKEQP-UHFFFAOYSA-N
MW467.35 g/mol
LogP1.71
Rot. Bonds4

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

7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 47090522) has the molecular formula C17H19BrN6O3S and a molecular weight of 467.35 g/mol. Its IUPAC name is 7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID47090522
Molecular FormulaC17H19BrN6O3S
Molecular Weight467.35 g/mol
Exact Mass466.04
IUPAC Name7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C17H19BrN6O3S/c1-12-9-16(24-17(21-12)19-11-20-24)22-5-7-23(8-6-22)28(25,26)15-10-13(18)3-4-14(15)27-2/h3-4,9-11H,5-8H2,1-2H3
InChIKeyABVMIZXOXVKEQP-UHFFFAOYSA-N
XLogP1.71
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 47090522) is 7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(C)nc3ncnn23)CC1.
What is the InChIKey of 7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ABVMIZXOXVKEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O3S/c1-12-9-16(24-17(21-12)19-11-20-24)22-5-7-23(8-6-22)28(25,26)15-10-13(18)3-4-14(15)27-2/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 467.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 47090522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).