3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid

C12H19N5O3 — CID 63137413

IUPAC3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1cnnc1CNC(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C12H19N5O3/c1-12(10(18)19)4-3-5-17(7-12)11(20)13-6-9-15-14-8-16(9)2/h8H,3-7H2,1-2H3,(H,13,20)(H,18,19)
InChIKeyNQMDHOCGPVDYQV-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.21
Rot. Bonds3

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

3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 63137413) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID63137413
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1cnnc1CNC(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C12H19N5O3/c1-12(10(18)19)4-3-5-17(7-12)11(20)13-6-9-15-14-8-16(9)2/h8H,3-7H2,1-2H3,(H,13,20)(H,18,19)
InChIKeyNQMDHOCGPVDYQV-UHFFFAOYSA-N
XLogP0.21
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid (CID 63137413) is 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid is Cn1cnnc1CNC(=O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is NQMDHOCGPVDYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-12(10(18)19)4-3-5-17(7-12)11(20)13-6-9-15-14-8-16(9)2/h8H,3-7H2,1-2H3,(H,13,20)(H,18,19).
What are the key properties of 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63137413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).