1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid

C10H15BrN4O4S — CID 106742367

IUPAC1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C10H15BrN4O4S/c1-6-5-7(10(16)17)3-4-15(6)20(18,19)9-8(11)12-13-14(9)2/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyJTZLZGFLQOWMSO-UHFFFAOYSA-N
MW367.23 g/mol
LogP0.45
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid

1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742367) has the molecular formula C10H15BrN4O4S and a molecular weight of 367.23 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
PubChem CID106742367
Molecular FormulaC10H15BrN4O4S
Molecular Weight367.23 g/mol
Exact Mass366.00
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C10H15BrN4O4S/c1-6-5-7(10(16)17)3-4-15(6)20(18,19)9-8(11)12-13-14(9)2/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyJTZLZGFLQOWMSO-UHFFFAOYSA-N
XLogP0.45
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 106465832
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 106468138
methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate
CID 103354558
2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468408
1-cyclopentylsulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742365
2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid
CID 106742467
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
CID 106466729
4-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 106466031
4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468404
methyl N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 103354671
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 107649963
1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
CID 106466551

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid (CID 106742367) is 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1S(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The InChIKey is JTZLZGFLQOWMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O4S/c1-6-5-7(10(16)17)3-4-15(6)20(18,19)9-8(11)12-13-14(9)2/h6-7H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid has a molecular weight of 367.23 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).