4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid

C15H22N4O3 — CID 120673516

IUPAC4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCCC(n3cncn3)C2)CC1
InChIInChI=1S/C15H22N4O3/c20-14(11-3-5-12(6-4-11)15(21)22)18-7-1-2-13(8-18)19-10-16-9-17-19/h9-13H,1-8H2,(H,21,22)
InChIKeyDZVQURZNFDRMCA-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.33
Rot. Bonds3

About 4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 120673516) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID120673516
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCCC(n3cncn3)C2)CC1
InChIInChI=1S/C15H22N4O3/c20-14(11-3-5-12(6-4-11)15(21)22)18-7-1-2-13(8-18)19-10-16-9-17-19/h9-13H,1-8H2,(H,21,22)
InChIKeyDZVQURZNFDRMCA-UHFFFAOYSA-N
XLogP1.33
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1,1-dioxothiolan-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761323
(4S)-1-methyl-4-[(3S)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95736503
(4S)-1-methyl-4-[(3S)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]piperidin-2-one
CID 95736478
(4S)-1-methyl-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]piperidin-2-one
CID 95736480
[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840629
(1-propan-2-ylpiperidin-2-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 71930142
[(2R)-1-propan-2-ylpiperidin-2-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100869089
[(2S)-1-propan-2-ylpiperidin-2-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100869090
[(2S)-1-methylsulfonylpiperidin-2-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840617
[(3S)-1-pyridin-2-ylpiperidin-3-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840655
[(1R,2R)-2-cyclohexylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95776605
[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840660

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 120673516) is 4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CCCC(n3cncn3)C2)CC1.
What is the InChIKey of 4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is DZVQURZNFDRMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-14(11-3-5-12(6-4-11)15(21)22)18-7-1-2-13(8-18)19-10-16-9-17-19/h9-13H,1-8H2,(H,21,22).
What are the key properties of 4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).