2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine

C7H11F3N4 — CID 79964263

IUPAC2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1n[nH]c(CCC(F)(F)F)n1
InChIInChI=1S/C7H11F3N4/c8-7(9,10)3-1-5-12-6(2-4-11)14-13-5/h1-4,11H2,(H,12,13,14)
InChIKeyNYZIYULWOSHOBV-UHFFFAOYSA-N
MW208.19 g/mol
LogP0.80
Rot. Bonds4

About 2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine

2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 79964263) has the molecular formula C7H11F3N4 and a molecular weight of 208.19 g/mol. Its IUPAC name is 2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID79964263
Molecular FormulaC7H11F3N4
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Name2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1n[nH]c(CCC(F)(F)F)n1
InChIInChI=1S/C7H11F3N4/c8-7(9,10)3-1-5-12-6(2-4-11)14-13-5/h1-4,11H2,(H,12,13,14)
InChIKeyNYZIYULWOSHOBV-UHFFFAOYSA-N
XLogP0.80
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine (CID 79964263) is 2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine is NCCc1n[nH]c(CCC(F)(F)F)n1.
What is the InChIKey of 2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is NYZIYULWOSHOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4/c8-7(9,10)3-1-5-12-6(2-4-11)14-13-5/h1-4,11H2,(H,12,13,14).
What are the key properties of 2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine?
2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 208.19 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 79964263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).