N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine

C6H9F3N4 — CID 83959693

IUPACN-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4/c1-2-10-3-4-11-5(13-12-4)6(7,8)9/h10H,2-3H2,1H3,(H,11,12,13)
InChIKeyLBOKXCOJNCDERT-UHFFFAOYSA-N
MW194.16 g/mol
LogP0.93
Rot. Bonds3

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

N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine (PubChem CID 83959693) has the molecular formula C6H9F3N4 and a molecular weight of 194.16 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine
PubChem CID83959693
Molecular FormulaC6H9F3N4
Molecular Weight194.16 g/mol
Exact Mass194.08
IUPAC NameN-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4/c1-2-10-3-4-11-5(13-12-4)6(7,8)9/h10H,2-3H2,1H3,(H,11,12,13)
InChIKeyLBOKXCOJNCDERT-UHFFFAOYSA-N
XLogP0.93
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine (CID 83959693) is N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine is CCNCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine?
The InChIKey is LBOKXCOJNCDERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4/c1-2-10-3-4-11-5(13-12-4)6(7,8)9/h10H,2-3H2,1H3,(H,11,12,13).
What are the key properties of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine?
N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine has a molecular weight of 194.16 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 83959693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).