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

C10H10F2N4 — CID 56773382

IUPAC2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C10H10F2N4/c11-7-2-1-6(5-8(7)12)10-14-9(3-4-13)15-16-10/h1-2,5H,3-4,13H2,(H,14,15,16)
InChIKeyDXKQBSXCRSCAIH-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.25
Rot. Bonds3

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

2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 56773382) has the molecular formula C10H10F2N4 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID56773382
Molecular FormulaC10H10F2N4
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Name2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C10H10F2N4/c11-7-2-1-6(5-8(7)12)10-14-9(3-4-13)15-16-10/h1-2,5H,3-4,13H2,(H,14,15,16)
InChIKeyDXKQBSXCRSCAIH-UHFFFAOYSA-N
XLogP1.25
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 56773382) is 2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine is NCCc1nc(-c2ccc(F)c(F)c2)n[nH]1.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is DXKQBSXCRSCAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4/c11-7-2-1-6(5-8(7)12)10-14-9(3-4-13)15-16-10/h1-2,5H,3-4,13H2,(H,14,15,16).
What are the key properties of 2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 224.21 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 56773382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).