2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C5H7F3N4 — CID 79265681

IUPAC2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESFC(F)(F)CNCc1ncn[nH]1
InChIInChI=1S/C5H7F3N4/c6-5(7,8)2-9-1-4-10-3-11-12-4/h3,9H,1-2H2,(H,10,11,12)
InChIKeyUGEVMBCBXFYPBL-UHFFFAOYSA-N
MW180.13 g/mol
LogP0.46
Rot. Bonds3

About 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 79265681) has the molecular formula C5H7F3N4 and a molecular weight of 180.13 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID79265681
Molecular FormulaC5H7F3N4
Molecular Weight180.13 g/mol
Exact Mass180.06
IUPAC Name2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESFC(F)(F)CNCc1ncn[nH]1
InChIInChI=1S/C5H7F3N4/c6-5(7,8)2-9-1-4-10-3-11-12-4/h3,9H,1-2H2,(H,10,11,12)
InChIKeyUGEVMBCBXFYPBL-UHFFFAOYSA-N
XLogP0.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 79265681) is 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is FC(F)(F)CNCc1ncn[nH]1.
What is the InChIKey of 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is UGEVMBCBXFYPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4/c6-5(7,8)2-9-1-4-10-3-11-12-4/h3,9H,1-2H2,(H,10,11,12).
What are the key properties of 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 180.13 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 79265681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).