methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate

C8H13FN4O2 — CID 103118704

IUPACmethyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCF)c1CCN
InChIInChI=1S/C8H13FN4O2/c1-15-8(14)7-6(2-4-10)13(5-3-9)12-11-7/h2-5,10H2,1H3
InChIKeyGITURBPOVKAEHL-UHFFFAOYSA-N
MW216.22 g/mol
LogP-0.46
Rot. Bonds5

About methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate

methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate (PubChem CID 103118704) has the molecular formula C8H13FN4O2 and a molecular weight of 216.22 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
PubChem CID103118704
Molecular FormulaC8H13FN4O2
Molecular Weight216.22 g/mol
Exact Mass216.10
IUPAC Namemethyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCF)c1CCN
InChIInChI=1S/C8H13FN4O2/c1-15-8(14)7-6(2-4-10)13(5-3-9)12-11-7/h2-5,10H2,1H3
InChIKeyGITURBPOVKAEHL-UHFFFAOYSA-N
XLogP-0.46
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate
CID 103118203
methyl 5-(2-aminoethyl)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103118086
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104
methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118164
methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 102643148
methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate
CID 103118053
methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118168
methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 103118315
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103118701
methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate (CID 103118704) is methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate is COC(=O)c1nnn(CCF)c1CCN.
What is the InChIKey of methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate?
The InChIKey is GITURBPOVKAEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4O2/c1-15-8(14)7-6(2-4-10)13(5-3-9)12-11-7/h2-5,10H2,1H3.
What are the key properties of methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate?
methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate has a molecular weight of 216.22 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate is sourced from PubChem (CID 103118704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).