5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid

C13H14F2N4O2 — CID 103118988

IUPAC5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1CC(F)(F)c1ccccc1
InChIInChI=1S/C13H14F2N4O2/c14-13(15,9-4-2-1-3-5-9)8-19-10(6-7-16)11(12(20)21)17-18-19/h1-5H,6-8,16H2,(H,20,21)
InChIKeyHUUJUBYWUWRGRV-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.27
Rot. Bonds6

About 5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid

5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid (PubChem CID 103118988) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
PubChem CID103118988
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1CC(F)(F)c1ccccc1
InChIInChI=1S/C13H14F2N4O2/c14-13(15,9-4-2-1-3-5-9)8-19-10(6-7-16)11(12(20)21)17-18-19/h1-5H,6-8,16H2,(H,20,21)
InChIKeyHUUJUBYWUWRGRV-UHFFFAOYSA-N
XLogP1.27
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
CID 103121713
1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643327
5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid
CID 103118960
5-(2-aminoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103119176
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118845
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118885
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid
CID 103119448
5-(2-aminoethyl)-1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 103119231

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid (CID 103118988) is 5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid is NCCc1c(C(=O)O)nnn1CC(F)(F)c1ccccc1.
What is the InChIKey of 5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid?
The InChIKey is HUUJUBYWUWRGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c14-13(15,9-4-2-1-3-5-9)8-19-10(6-7-16)11(12(20)21)17-18-19/h1-5H,6-8,16H2,(H,20,21).
What are the key properties of 5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103118988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).