ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate

C10H18N4O3 — CID 103111260

IUPACethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(C)(C)O)c1CN
InChIInChI=1S/C10H18N4O3/c1-4-17-9(15)8-7(5-11)14(13-12-8)6-10(2,3)16/h16H,4-6,11H2,1-3H3
InChIKeyDSTFEMYJZNVHQF-UHFFFAOYSA-N
MW242.28 g/mol
LogP-0.32
Rot. Bonds5

About ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate (PubChem CID 103111260) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
PubChem CID103111260
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC Nameethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(C)(C)O)c1CN
InChIInChI=1S/C10H18N4O3/c1-4-17-9(15)8-7(5-11)14(13-12-8)6-10(2,3)16/h16H,4-6,11H2,1-3H3
InChIKeyDSTFEMYJZNVHQF-UHFFFAOYSA-N
XLogP-0.32
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate
CID 103104600
ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103111070
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103110946
5-ethyl-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylic acid
CID 62060604
ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate
CID 103111500
ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103111202
ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate
CID 103137840
ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103111216

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate (CID 103111260) is ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC(C)(C)O)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate?
The InChIKey is DSTFEMYJZNVHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3/c1-4-17-9(15)8-7(5-11)14(13-12-8)6-10(2,3)16/h16H,4-6,11H2,1-3H3.
What are the key properties of ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate has a molecular weight of 242.28 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 103111260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).