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

C13H17FN4 — CID 64768385

IUPAC1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCC(N)c1nc(C(C)(C)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C13H17FN4/c1-8(15)11-16-12(18-17-11)13(2,3)9-4-6-10(14)7-5-9/h4-8H,15H2,1-3H3,(H,16,17,18)
InChIKeyIYTDZKRLEPHVLY-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.29
Rot. Bonds3

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

1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 64768385) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID64768385
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCC(N)c1nc(C(C)(C)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C13H17FN4/c1-8(15)11-16-12(18-17-11)13(2,3)9-4-6-10(14)7-5-9/h4-8H,15H2,1-3H3,(H,16,17,18)
InChIKeyIYTDZKRLEPHVLY-UHFFFAOYSA-N
XLogP2.29
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine (CID 64768385) is 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine is CC(N)c1nc(C(C)(C)c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is IYTDZKRLEPHVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-8(15)11-16-12(18-17-11)13(2,3)9-4-6-10(14)7-5-9/h4-8H,15H2,1-3H3,(H,16,17,18).
What are the key properties of 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine?
1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 248.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 64768385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).