1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine

C6H13FN4OP2 — CID 170255796

IUPAC1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCC(N)c1nc(OCC(F)(P)P)n[nH]1
InChIInChI=1S/C6H13FN4OP2/c1-3(8)4-9-5(11-10-4)12-2-6(7,13)14/h3H,2,8,13-14H2,1H3,(H,9,10,11)
InChIKeyQNGREMWRBQZSKE-UHFFFAOYSA-N
MW238.14 g/mol
LogP0.58
Rot. Bonds4

About 1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine

1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 170255796) has the molecular formula C6H13FN4OP2 and a molecular weight of 238.14 g/mol. Its IUPAC name is 1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID170255796
Molecular FormulaC6H13FN4OP2
Molecular Weight238.14 g/mol
Exact Mass238.05
IUPAC Name1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCC(N)c1nc(OCC(F)(P)P)n[nH]1
InChIInChI=1S/C6H13FN4OP2/c1-3(8)4-9-5(11-10-4)12-2-6(7,13)14/h3H,2,8,13-14H2,1H3,(H,9,10,11)
InChIKeyQNGREMWRBQZSKE-UHFFFAOYSA-N
XLogP0.58
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine (CID 170255796) is 1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine is CC(N)c1nc(OCC(F)(P)P)n[nH]1.
What is the InChIKey of 1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is QNGREMWRBQZSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FN4OP2/c1-3(8)4-9-5(11-10-4)12-2-6(7,13)14/h3H,2,8,13-14H2,1H3,(H,9,10,11).
What are the key properties of 1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine?
1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 238.14 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-2,2-bis(phosphanyl)ethoxy]-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 170255796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).