3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate

C11H20N4O2 — CID 66226673

IUPAC3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate
SMILESCC(C)(C)CCOC(=O)c1cn(CCN)nn1
InChIInChI=1S/C11H20N4O2/c1-11(2,3)4-7-17-10(16)9-8-15(6-5-12)14-13-9/h8H,4-7,12H2,1-3H3
InChIKeyZAPVFXLTNLNVQD-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.83
Rot. Bonds5

About 3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate

3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate (PubChem CID 66226673) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate
PubChem CID66226673
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate
SMILESCC(C)(C)CCOC(=O)c1cn(CCN)nn1
InChIInChI=1S/C11H20N4O2/c1-11(2,3)4-7-17-10(16)9-8-15(6-5-12)14-13-9/h8H,4-7,12H2,1-3H3
InChIKeyZAPVFXLTNLNVQD-UHFFFAOYSA-N
XLogP0.83
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride
CID 159208170
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate
CID 139211404
1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide
CID 114417029
2-[4-(1-hydrazinylethenyl)triazol-1-yl]ethanamine
CID 160731943
[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone
CID 116583269
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone
CID 116583159
1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one
CID 116583070
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate (CID 66226673) is 3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate is CC(C)(C)CCOC(=O)c1cn(CCN)nn1.
What is the InChIKey of 3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate?
The InChIKey is ZAPVFXLTNLNVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-11(2,3)4-7-17-10(16)9-8-15(6-5-12)14-13-9/h8H,4-7,12H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate?
3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate has a molecular weight of 240.31 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate is sourced from PubChem (CID 66226673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).