ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate

C13H15FN4O2 — CID 177220732

IUPACethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn([C@@H](C)c2ccc(F)cc2)c1N
InChIInChI=1S/C13H15FN4O2/c1-3-20-13(19)11-12(15)18(17-16-11)8(2)9-4-6-10(14)7-5-9/h4-8H,3,15H2,1-2H3/t8-/m0/s1
InChIKeyUITZUNFJHYZIQS-QMMMGPOBSA-N
MW278.29 g/mol
LogP1.79
Rot. Bonds4

About ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate

ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate (PubChem CID 177220732) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate
PubChem CID177220732
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Nameethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn([C@@H](C)c2ccc(F)cc2)c1N
InChIInChI=1S/C13H15FN4O2/c1-3-20-13(19)11-12(15)18(17-16-11)8(2)9-4-6-10(14)7-5-9/h4-8H,3,15H2,1-2H3/t8-/m0/s1
InChIKeyUITZUNFJHYZIQS-QMMMGPOBSA-N
XLogP1.79
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate (CID 177220732) is ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate is CCOC(=O)c1nnn([C@@H](C)c2ccc(F)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate?
The InChIKey is UITZUNFJHYZIQS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-3-20-13(19)11-12(15)18(17-16-11)8(2)9-4-6-10(14)7-5-9/h4-8H,3,15H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate?
ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate has a molecular weight of 278.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 177220732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).