N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide

C12H21N5O2 — CID 50965089

IUPACN-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CCCNC2)nn1
InChIInChI=1S/C12H21N5O2/c1-19-6-5-14-12(18)11-9-17(16-15-11)8-10-3-2-4-13-7-10/h9-10,13H,2-8H2,1H3,(H,14,18)
InChIKeyKHQUZGACULHOAU-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.35
Rot. Bonds6

About N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide

N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 50965089) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
PubChem CID50965089
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC NameN-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CCCNC2)nn1
InChIInChI=1S/C12H21N5O2/c1-19-6-5-14-12(18)11-9-17(16-15-11)8-10-3-2-4-13-7-10/h9-10,13H,2-8H2,1H3,(H,14,18)
InChIKeyKHQUZGACULHOAU-UHFFFAOYSA-N
XLogP-0.35
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide (CID 50965089) is N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide is COCCNC(=O)c1cn(CC2CCCNC2)nn1.
What is the InChIKey of N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is KHQUZGACULHOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-19-6-5-14-12(18)11-9-17(16-15-11)8-10-3-2-4-13-7-10/h9-10,13H,2-8H2,1H3,(H,14,18).
What are the key properties of N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 267.33 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-(piperidin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 50965089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).