1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid

C12H20N4O3 — CID 63711885

IUPAC1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)CC1CCOCC1
InChIInChI=1S/C12H20N4O3/c1-15(8-10-2-6-19-7-3-10)4-5-16-9-11(12(17)18)13-14-16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyAINHLVFPZQPWAI-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.33
Rot. Bonds6

About 1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 63711885) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID63711885
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)CC1CCOCC1
InChIInChI=1S/C12H20N4O3/c1-15(8-10-2-6-19-7-3-10)4-5-16-9-11(12(17)18)13-14-16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyAINHLVFPZQPWAI-UHFFFAOYSA-N
XLogP0.33
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[methyl(oxolan-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 82753610
1-[2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid
CID 114950235
1-[2-[cyclopentyl(methyl)amino]ethyl]triazole-4-carboxylic acid
CID 43267317
N-[[1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 63705832
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
1-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]triazole-4-carbohydrazide
CID 63585470
1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid
CID 62996048
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61442683
1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43564382
1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid
CID 62254735
1-[2-[bis(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61418872
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (CID 63711885) is 1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid is CN(CCn1cc(C(=O)O)nn1)CC1CCOCC1.
What is the InChIKey of 1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is AINHLVFPZQPWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-15(8-10-2-6-19-7-3-10)4-5-16-9-11(12(17)18)13-14-16/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 63711885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).