5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid

C7H9F3N4O2S — CID 103121714

IUPAC5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CCSC(F)(F)F
InChIInChI=1S/C7H9F3N4O2S/c8-7(9,10)17-2-1-14-4(3-11)5(6(15)16)12-13-14/h1-3,11H2,(H,15,16)
InChIKeyLBWWYSFRTVQTRH-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.69
Rot. Bonds5

About 5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid (PubChem CID 103121714) has the molecular formula C7H9F3N4O2S and a molecular weight of 270.24 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
PubChem CID103121714
Molecular FormulaC7H9F3N4O2S
Molecular Weight270.24 g/mol
Exact Mass270.04
IUPAC Name5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CCSC(F)(F)F
InChIInChI=1S/C7H9F3N4O2S/c8-7(9,10)17-2-1-14-4(3-11)5(6(15)16)12-13-14/h1-3,11H2,(H,15,16)
InChIKeyLBWWYSFRTVQTRH-UHFFFAOYSA-N
XLogP0.69
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid (CID 103121714) is 5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1CCSC(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is LBWWYSFRTVQTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2S/c8-7(9,10)17-2-1-14-4(3-11)5(6(15)16)12-13-14/h1-3,11H2,(H,15,16).
What are the key properties of 5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 270.24 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).