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

C16H17F3N6O3 — CID 122195192

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H17F3N6O3/c17-16(18,19)13-3-1-12(2-4-13)9-22-5-7-23(8-6-22)14(26)10-24-11-20-15(21-24)25(27)28/h1-4,11H,5-10H2
InChIKeyGARYHNNCUAMEQJ-UHFFFAOYSA-N
MW398.35 g/mol
LogP1.55
Rot. Bonds5

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

2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 122195192) has the molecular formula C16H17F3N6O3 and a molecular weight of 398.35 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID122195192
Molecular FormulaC16H17F3N6O3
Molecular Weight398.35 g/mol
Exact Mass398.13
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H17F3N6O3/c17-16(18,19)13-3-1-12(2-4-13)9-22-5-7-23(8-6-22)14(26)10-24-11-20-15(21-24)25(27)28/h1-4,11H,5-10H2
InChIKeyGARYHNNCUAMEQJ-UHFFFAOYSA-N
XLogP1.55
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 122195192) is 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(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]methyl]piperazin-1-yl]ethanone?
The InChIKey is GARYHNNCUAMEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O3/c17-16(18,19)13-3-1-12(2-4-13)9-22-5-7-23(8-6-22)14(26)10-24-11-20-15(21-24)25(27)28/h1-4,11H,5-10H2.
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 398.35 g/mol, XLogP of 1.55, 5 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]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122195192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).