ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate

C9H13F3N4O2 — CID 103111110

IUPACethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(F)(F)F)c1CN
InChIInChI=1S/C9H13F3N4O2/c1-2-18-8(17)7-6(5-13)16(15-14-7)4-3-9(10,11)12/h2-5,13H2,1H3
InChIKeyKBZFIGCLEJYMIW-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.87
Rot. Bonds5

About ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate (PubChem CID 103111110) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
PubChem CID103111110
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Nameethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(F)(F)F)c1CN
InChIInChI=1S/C9H13F3N4O2/c1-2-18-8(17)7-6(5-13)16(15-14-7)4-3-9(10,11)12/h2-5,13H2,1H3
InChIKeyKBZFIGCLEJYMIW-UHFFFAOYSA-N
XLogP0.87
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103121611
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103110946
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103111070
ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103111216
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate (CID 103111110) is ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCC(F)(F)F)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate?
The InChIKey is KBZFIGCLEJYMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-2-18-8(17)7-6(5-13)16(15-14-7)4-3-9(10,11)12/h2-5,13H2,1H3.
What are the key properties of ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate has a molecular weight of 266.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate is sourced from PubChem (CID 103111110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).