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

C15H18F2N6O2 — CID 118165339

IUPAC1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one
SMILESCC(Oc1cccc(F)c1F)C(=O)N1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C15H18F2N6O2/c1-9(25-11-4-2-3-10(16)12(11)17)13(24)22-5-7-23(8-6-22)15-19-14(18)20-21-15/h2-4,9H,5-8H2,1H3,(H3,18,19,20,21)
InChIKeyQATIVNFIVWJNHE-UHFFFAOYSA-N
MW352.35 g/mol
LogP0.78
Rot. Bonds4

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

1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one (PubChem CID 118165339) has the molecular formula C15H18F2N6O2 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one
PubChem CID118165339
Molecular FormulaC15H18F2N6O2
Molecular Weight352.35 g/mol
Exact Mass352.15
IUPAC Name1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one
SMILESCC(Oc1cccc(F)c1F)C(=O)N1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C15H18F2N6O2/c1-9(25-11-4-2-3-10(16)12(11)17)13(24)22-5-7-23(8-6-22)15-19-14(18)20-21-15/h2-4,9H,5-8H2,1H3,(H3,18,19,20,21)
InChIKeyQATIVNFIVWJNHE-UHFFFAOYSA-N
XLogP0.78
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.78
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-(2,3-difluorophenoxy)propan-1-one?
The IUPAC name of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one (CID 118165339) is 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one?
The canonical SMILES for 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one is CC(Oc1cccc(F)c1F)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-(2,3-difluorophenoxy)propan-1-one?
The InChIKey is QATIVNFIVWJNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N6O2/c1-9(25-11-4-2-3-10(16)12(11)17)13(24)22-5-7-23(8-6-22)15-19-14(18)20-21-15/h2-4,9H,5-8H2,1H3,(H3,18,19,20,21).
What are the key properties of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one?
1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one has a molecular weight of 352.35 g/mol, XLogP of 0.78, 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-(2,3-difluorophenoxy)propan-1-one is sourced from PubChem (CID 118165339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).