1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid

C12H18N4O3 — CID 55023445

IUPAC1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid
SMILESCc1nc(C)n(CC(=O)N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C12H18N4O3/c1-8-13-9(2)16(14-8)7-11(17)15-5-3-10(4-6-15)12(18)19/h10H,3-7H2,1-2H3,(H,18,19)
InChIKeyMLKCWSABEBCENR-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.22
Rot. Bonds3

About 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid

1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid (PubChem CID 55023445) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid
PubChem CID55023445
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid
SMILESCc1nc(C)n(CC(=O)N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C12H18N4O3/c1-8-13-9(2)16(14-8)7-11(17)15-5-3-10(4-6-15)12(18)19/h10H,3-7H2,1-2H3,(H,18,19)
InChIKeyMLKCWSABEBCENR-UHFFFAOYSA-N
XLogP0.22
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid (CID 55023445) is 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid is Cc1nc(C)n(CC(=O)N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is MLKCWSABEBCENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8-13-9(2)16(14-8)7-11(17)15-5-3-10(4-6-15)12(18)19/h10H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid?
1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 55023445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).