1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C16H22N6O2 — CID 50970415

IUPAC1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)N(Cc2ccccn2)CC2CCCO2)nn1
InChIInChI=1S/C16H22N6O2/c17-6-8-22-12-15(19-20-22)16(23)21(11-14-5-3-9-24-14)10-13-4-1-2-7-18-13/h1-2,4,7,12,14H,3,5-6,8-11,17H2
InChIKeyOVRLOKVOAOHPMY-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.45
Rot. Bonds7

About 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 50970415) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
PubChem CID50970415
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)N(Cc2ccccn2)CC2CCCO2)nn1
InChIInChI=1S/C16H22N6O2/c17-6-8-22-12-15(19-20-22)16(23)21(11-14-5-3-9-24-14)10-13-4-1-2-7-18-13/h1-2,4,7,12,14H,3,5-6,8-11,17H2
InChIKeyOVRLOKVOAOHPMY-UHFFFAOYSA-N
XLogP0.45
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 50970415) is 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is NCCn1cc(C(=O)N(Cc2ccccn2)CC2CCCO2)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is OVRLOKVOAOHPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c17-6-8-22-12-15(19-20-22)16(23)21(11-14-5-3-9-24-14)10-13-4-1-2-7-18-13/h1-2,4,7,12,14H,3,5-6,8-11,17H2.
What are the key properties of 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 50970415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).