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

C12H20N4O2 — CID 63136826

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid
SMILESCc1nnc(CN2CCCC(C)(C(=O)O)C2)n1C
InChIInChI=1S/C12H20N4O2/c1-9-13-14-10(15(9)3)7-16-6-4-5-12(2,8-16)11(17)18/h4-8H2,1-3H3,(H,17,18)
InChIKeyXSSDIRXCONZCTN-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.81
Rot. Bonds3

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63136826) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63136826
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid
SMILESCc1nnc(CN2CCCC(C)(C(=O)O)C2)n1C
InChIInChI=1S/C12H20N4O2/c1-9-13-14-10(15(9)3)7-16-6-4-5-12(2,8-16)11(17)18/h4-8H2,1-3H3,(H,17,18)
InChIKeyXSSDIRXCONZCTN-UHFFFAOYSA-N
XLogP0.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid (CID 63136826) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid is Cc1nnc(CN2CCCC(C)(C(=O)O)C2)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is XSSDIRXCONZCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9-13-14-10(15(9)3)7-16-6-4-5-12(2,8-16)11(17)18/h4-8H2,1-3H3,(H,17,18).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63136826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).