N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine

C7H13FN4 — CID 80695802

IUPACN-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCCNCc1ncnn1CCF
InChIInChI=1S/C7H13FN4/c1-2-9-5-7-10-6-11-12(7)4-3-8/h6,9H,2-5H2,1H3
InChIKeySPEAIJJFBVQNML-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.36
Rot. Bonds5

About N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine

N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine (PubChem CID 80695802) has the molecular formula C7H13FN4 and a molecular weight of 172.21 g/mol. Its IUPAC name is N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
PubChem CID80695802
Molecular FormulaC7H13FN4
Molecular Weight172.21 g/mol
Exact Mass172.11
IUPAC NameN-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCCNCc1ncnn1CCF
InChIInChI=1S/C7H13FN4/c1-2-9-5-7-10-6-11-12(7)4-3-8/h6,9H,2-5H2,1H3
InChIKeySPEAIJJFBVQNML-UHFFFAOYSA-N
XLogP0.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine (CID 80695802) is N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine is CCNCc1ncnn1CCF.
What is the InChIKey of N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The InChIKey is SPEAIJJFBVQNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN4/c1-2-9-5-7-10-6-11-12(7)4-3-8/h6,9H,2-5H2,1H3.
What are the key properties of N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine has a molecular weight of 172.21 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 80695802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).