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

C5H7F3N4 — CID 55263776

IUPAC2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C5H7F3N4/c6-5(7,8)4-10-3(1-2-9)11-12-4/h1-2,9H2,(H,10,11,12)
InChIKeyWPJBXEBBCVHLLN-UHFFFAOYSA-N
MW180.13 g/mol
LogP0.32
Rot. Bonds2

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

2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 55263776) has the molecular formula C5H7F3N4 and a molecular weight of 180.13 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID55263776
Molecular FormulaC5H7F3N4
Molecular Weight180.13 g/mol
Exact Mass180.06
IUPAC Name2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C5H7F3N4/c6-5(7,8)4-10-3(1-2-9)11-12-4/h1-2,9H2,(H,10,11,12)
InChIKeyWPJBXEBBCVHLLN-UHFFFAOYSA-N
XLogP0.32
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 16682443
3-(Beta-aminoethyl)-5-amino-1,2,4-triazole
CID 198348
5-Amino-N-methyl-1H-1,2,4-triazole-3-ethanamine
CID 657726
5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 2783212
2-(5-methyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 50988180
5-(difluoromethyl)-4H-1,2,4-triazol-3-amine
CID 24702356
5-(difluoromethyl)-3-methyl-1H-1,2,4-triazole
CID 43166739
5-(difluoromethyl)-3-ethyl-1H-1,2,4-triazole
CID 61278542
3-chloro-5-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole
CID 64266723
3-Methyl-1H-1,2,4-triazole-5-ethanamine
CID 173780
3-Ethyl-5-trifluoromethyl-1,2,4-triazole
CID 20592699
US10227314, Example 5
CID 90032077

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 55263776) is 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine is NCCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is WPJBXEBBCVHLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4/c6-5(7,8)4-10-3(1-2-9)11-12-4/h1-2,9H2,(H,10,11,12).
What are the key properties of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 180.13 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 55263776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).