6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid

C14H22N4O3 — CID 60948872

IUPAC6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid
SMILESCn1cnnc1C1CCCN(C(=O)CCCCC(=O)O)C1
InChIInChI=1S/C14H22N4O3/c1-17-10-15-16-14(17)11-5-4-8-18(9-11)12(19)6-2-3-7-13(20)21/h10-11H,2-9H2,1H3,(H,20,21)
InChIKeyGIFUWNYAZMTNSF-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.17
Rot. Bonds6

About 6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid

6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid (PubChem CID 60948872) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid
PubChem CID60948872
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid
SMILESCn1cnnc1C1CCCN(C(=O)CCCCC(=O)O)C1
InChIInChI=1S/C14H22N4O3/c1-17-10-15-16-14(17)11-5-4-8-18(9-11)12(19)6-2-3-7-13(20)21/h10-11H,2-9H2,1H3,(H,20,21)
InChIKeyGIFUWNYAZMTNSF-UHFFFAOYSA-N
XLogP1.17
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid?
The IUPAC name of 6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid (CID 60948872) is 6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid?
The canonical SMILES for 6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid is Cn1cnnc1C1CCCN(C(=O)CCCCC(=O)O)C1.
What is the InChIKey of 6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid?
The InChIKey is GIFUWNYAZMTNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-17-10-15-16-14(17)11-5-4-8-18(9-11)12(19)6-2-3-7-13(20)21/h10-11H,2-9H2,1H3,(H,20,21).
What are the key properties of 6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid?
6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid has a molecular weight of 294.36 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid is sourced from PubChem (CID 60948872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).