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

C14H18N6O2 — CID 118165179

IUPAC1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C14H18N6O2/c15-13-16-14(18-17-13)20-8-6-19(7-9-20)12(21)10-22-11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,15,16,17,18)
InChIKeyQXMUIRBFSREMGZ-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.11
Rot. Bonds4

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

1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone (PubChem CID 118165179) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone
PubChem CID118165179
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C14H18N6O2/c15-13-16-14(18-17-13)20-8-6-19(7-9-20)12(21)10-22-11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,15,16,17,18)
InChIKeyQXMUIRBFSREMGZ-UHFFFAOYSA-N
XLogP0.11
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316
1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 50980260
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242
2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide
CID 63336504
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
6-[4-(2-phenoxyacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971618
1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone
CID 80659936
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone (CID 118165179) is 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone is Nc1nc(N2CCN(C(=O)COc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is QXMUIRBFSREMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c15-13-16-14(18-17-13)20-8-6-19(7-9-20)12(21)10-22-11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,15,16,17,18).
What are the key properties of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone?
1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 302.34 g/mol, XLogP of 0.11, 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-phenoxyethanone is sourced from PubChem (CID 118165179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).