1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid

C12H16N6O4S — CID 146134344

IUPAC1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)nn3)C2)cn1
InChIInChI=1S/C12H16N6O4S/c1-16-7-10(5-13-16)23(21,22)17-4-2-3-9(6-17)18-8-11(12(19)20)14-15-18/h5,7-9H,2-4,6H2,1H3,(H,19,20)
InChIKeyKBVFGIRXHJJVNC-UHFFFAOYSA-N
MW340.37 g/mol
LogP-0.26
Rot. Bonds4

About 1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid

1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid (PubChem CID 146134344) has the molecular formula C12H16N6O4S and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid
PubChem CID146134344
Molecular FormulaC12H16N6O4S
Molecular Weight340.37 g/mol
Exact Mass340.10
IUPAC Name1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)nn3)C2)cn1
InChIInChI=1S/C12H16N6O4S/c1-16-7-10(5-13-16)23(21,22)17-4-2-3-9(6-17)18-8-11(12(19)20)14-15-18/h5,7-9H,2-4,6H2,1H3,(H,19,20)
InChIKeyKBVFGIRXHJJVNC-UHFFFAOYSA-N
XLogP-0.26
TPSA123.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 146092901
1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129494797
2-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 55105621
1-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)triazole-4-carboxylic acid
CID 79312190
1-[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
CID 26337547
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
1-[1-(methylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 114806601
2-[4-[3-(triazol-1-yl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetic acid
CID 146092778
1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethanamine
CID 63853842
(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethanamine
CID 124553890
1-[(3R)-1-cyclobutylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129493827
1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 47206241

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid (CID 146134344) is 1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid is Cn1cc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)nn3)C2)cn1.
What is the InChIKey of 1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is KBVFGIRXHJJVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O4S/c1-16-7-10(5-13-16)23(21,22)17-4-2-3-9(6-17)18-8-11(12(19)20)14-15-18/h5,7-9H,2-4,6H2,1H3,(H,19,20).
What are the key properties of 1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid?
1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 340.37 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 146134344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).