2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C15H15F3N6O3 — CID 122195186

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H15F3N6O3/c16-15(17,18)11-1-3-12(4-2-11)21-5-7-22(8-6-21)13(25)9-23-10-19-14(20-23)24(26)27/h1-4,10H,5-9H2
InChIKeyPYKCNTYUSMNXKW-UHFFFAOYSA-N
MW384.32 g/mol
LogP1.55
Rot. Bonds4

About 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 122195186) has the molecular formula C15H15F3N6O3 and a molecular weight of 384.32 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID122195186
Molecular FormulaC15H15F3N6O3
Molecular Weight384.32 g/mol
Exact Mass384.12
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H15F3N6O3/c16-15(17,18)11-1-3-12(4-2-11)21-5-7-22(8-6-21)13(25)9-23-10-19-14(20-23)24(26)27/h1-4,10H,5-9H2
InChIKeyPYKCNTYUSMNXKW-UHFFFAOYSA-N
XLogP1.55
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1,2,4-Triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 24791793
2-(3-nitro-1,2,4-triazol-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 52280991
1-[3-(3-Nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride
CID 56655652
1-(4-Methylphenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;dihydrochloride
CID 72204370
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
CID 122188138
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188140
2-(3-Nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 122195192
1-[4-(4-fluorophenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 4304418
1-[4-(2,6-dimethylphenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 4593836
N-(2,4-difluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749670
1-[4-(4-Methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195187
2-[4-[2-(3-Nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
CID 122195188

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 122195186) is 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is PYKCNTYUSMNXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O3/c16-15(17,18)11-1-3-12(4-2-11)21-5-7-22(8-6-21)13(25)9-23-10-19-14(20-23)24(26)27/h1-4,10H,5-9H2.
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 384.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122195186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).