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

C21H19BrN6O2S — CID 648498

IUPAC7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIInChI=1S/C21H19BrN6O2S/c22-17-6-8-18(9-7-17)31(29,30)27-12-10-26(11-13-27)20-14-19(16-4-2-1-3-5-16)25-21-23-15-24-28(20)21/h1-9,14-15H,10-13H2
InChIKeyYFCXVHZTMWWKLE-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.06
Rot. Bonds4

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

7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 648498) has the molecular formula C21H19BrN6O2S and a molecular weight of 499.39 g/mol. Its IUPAC name is 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID648498
Molecular FormulaC21H19BrN6O2S
Molecular Weight499.39 g/mol
Exact Mass498.05
IUPAC Name7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIInChI=1S/C21H19BrN6O2S/c22-17-6-8-18(9-7-17)31(29,30)27-12-10-26(11-13-27)20-14-19(16-4-2-1-3-5-16)25-21-23-15-24-28(20)21/h1-9,14-15H,10-13H2
InChIKeyYFCXVHZTMWWKLE-UHFFFAOYSA-N
XLogP3.06
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,5-dimethyl-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-thiazole
CID 127652721
N-cyclopropyl-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-amine
CID 127616496
7-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-oxa-7-azaspiro[3.5]nonane
CID 138992021
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 78836379
[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 78799878
[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 3227252
1-(cyclopentylmethyl)-4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-2-one
CID 133390857
7-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 47090522
5-phenyl-7-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 75369292
N-(3-chloro-4-methylphenyl)-4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carboxamide
CID 154751124
(3R)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-3-carboxamide
CID 95649125
7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 133350243

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 648498) is 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is O=S(=O)(c1ccc(Br)cc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1.
What is the InChIKey of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YFCXVHZTMWWKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O2S/c22-17-6-8-18(9-7-17)31(29,30)27-12-10-26(11-13-27)20-14-19(16-4-2-1-3-5-16)25-21-23-15-24-28(20)21/h1-9,14-15H,10-13H2.
What are the key properties of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 499.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 648498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).