5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C20H21BrN4O3S — CID 121117631

IUPAC5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H21BrN4O3S/c1-23-20(26)25(17-7-3-2-4-8-17)19(22-23)15-6-5-13-24(14-15)29(27,28)18-11-9-16(21)10-12-18/h2-4,7-12,15H,5-6,13-14H2,1H3
InChIKeyAMLZTIAEKCTDND-UHFFFAOYSA-N
MW477.38 g/mol
LogP2.90
Rot. Bonds4

About 5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 121117631) has the molecular formula C20H21BrN4O3S and a molecular weight of 477.38 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID121117631
Molecular FormulaC20H21BrN4O3S
Molecular Weight477.38 g/mol
Exact Mass476.05
IUPAC Name5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H21BrN4O3S/c1-23-20(26)25(17-7-3-2-4-8-17)19(22-23)15-6-5-13-24(14-15)29(27,28)18-11-9-16(21)10-12-18/h2-4,7-12,15H,5-6,13-14H2,1H3
InChIKeyAMLZTIAEKCTDND-UHFFFAOYSA-N
XLogP2.90
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117670
2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 121117644
2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90540967
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117641
5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117369
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540954
5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56751174
2-[2-[1-(benzenesulfonyl)piperidin-3-yl]imidazol-1-yl]-N,N-dimethylethanamine
CID 72909815
5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117794
3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27518341
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 121117631) is 5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is AMLZTIAEKCTDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S/c1-23-20(26)25(17-7-3-2-4-8-17)19(22-23)15-6-5-13-24(14-15)29(27,28)18-11-9-16(21)10-12-18/h2-4,7-12,15H,5-6,13-14H2,1H3.
What are the key properties of 5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 477.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).