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

C5H7F3N4 — CID 96717692

IUPAC(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESC[C@H](N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C5H7F3N4/c1-2(9)3-10-4(12-11-3)5(6,7)8/h2H,9H2,1H3,(H,10,11,12)/t2-/m0/s1
InChIKeyABSUTWXXCSJXDD-REOHCLBHSA-N
MW180.13 g/mol
LogP0.84
Rot. Bonds1

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

(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 96717692) has the molecular formula C5H7F3N4 and a molecular weight of 180.13 g/mol. Its IUPAC name is (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID96717692
Molecular FormulaC5H7F3N4
Molecular Weight180.13 g/mol
Exact Mass180.06
IUPAC Name(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESC[C@H](N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C5H7F3N4/c1-2(9)3-10-4(12-11-3)5(6,7)8/h2H,9H2,1H3,(H,10,11,12)/t2-/m0/s1
InChIKeyABSUTWXXCSJXDD-REOHCLBHSA-N
XLogP0.84
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 96717692) is (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine is C[C@H](N)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is ABSUTWXXCSJXDD-REOHCLBHSA-N. The full InChI is InChI=1S/C5H7F3N4/c1-2(9)3-10-4(12-11-3)5(6,7)8/h2H,9H2,1H3,(H,10,11,12)/t2-/m0/s1.
What are the key properties of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine?
(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 180.13 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 96717692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).