1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid

C10H14N4O3 — CID 62302377

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid
SMILESCn1cnnc1CN1CC(C(=O)O)CCC1=O
InChIInChI=1S/C10H14N4O3/c1-13-6-11-12-8(13)5-14-4-7(10(16)17)2-3-9(14)15/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyXQUQDWSSZHHCQH-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.36
Rot. Bonds3

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

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid (PubChem CID 62302377) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid
PubChem CID62302377
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid
SMILESCn1cnnc1CN1CC(C(=O)O)CCC1=O
InChIInChI=1S/C10H14N4O3/c1-13-6-11-12-8(13)5-14-4-7(10(16)17)2-3-9(14)15/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyXQUQDWSSZHHCQH-UHFFFAOYSA-N
XLogP-0.36
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid (CID 62302377) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid is Cn1cnnc1CN1CC(C(=O)O)CCC1=O.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid?
The InChIKey is XQUQDWSSZHHCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-13-6-11-12-8(13)5-14-4-7(10(16)17)2-3-9(14)15/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid has a molecular weight of 238.25 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 62302377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).