1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one

C15H19FN6O2 — CID 118165277

IUPAC1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one
SMILESCC(Oc1ccccc1F)C(=O)N1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C15H19FN6O2/c1-10(24-12-5-3-2-4-11(12)16)13(23)21-6-8-22(9-7-21)15-18-14(17)19-20-15/h2-5,10H,6-9H2,1H3,(H3,17,18,19,20)
InChIKeyOIDDXXBMUAEGIZ-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.64
Rot. Bonds4

About 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one

1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one (PubChem CID 118165277) has the molecular formula C15H19FN6O2 and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one
PubChem CID118165277
Molecular FormulaC15H19FN6O2
Molecular Weight334.36 g/mol
Exact Mass334.16
IUPAC Name1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one
SMILESCC(Oc1ccccc1F)C(=O)N1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C15H19FN6O2/c1-10(24-12-5-3-2-4-11(12)16)13(23)21-6-8-22(9-7-21)15-18-14(17)19-20-15/h2-5,10H,6-9H2,1H3,(H3,17,18,19,20)
InChIKeyOIDDXXBMUAEGIZ-UHFFFAOYSA-N
XLogP0.64
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one?
The IUPAC name of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one (CID 118165277) is 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one?
The canonical SMILES for 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one is CC(Oc1ccccc1F)C(=O)N1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one?
The InChIKey is OIDDXXBMUAEGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O2/c1-10(24-12-5-3-2-4-11(12)16)13(23)21-6-8-22(9-7-21)15-18-14(17)19-20-15/h2-5,10H,6-9H2,1H3,(H3,17,18,19,20).
What are the key properties of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one?
1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one has a molecular weight of 334.36 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one is sourced from PubChem (CID 118165277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).