1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine

C15H16F3N5O2 — CID 43063319

IUPAC1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])c1ccc(-c2ncn(CN3CCCC(C(F)(F)F)C3)n2)cc1
InChIInChI=1S/C15H16F3N5O2/c16-15(17,18)12-2-1-7-21(8-12)10-22-9-19-14(20-22)11-3-5-13(6-4-11)23(24)25/h3-6,9,12H,1-2,7-8,10H2
InChIKeyJPKUAYKOPZCPEI-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.09
Rot. Bonds4

About 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine

1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine (PubChem CID 43063319) has the molecular formula C15H16F3N5O2 and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine
PubChem CID43063319
Molecular FormulaC15H16F3N5O2
Molecular Weight355.32 g/mol
Exact Mass355.13
IUPAC Name1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])c1ccc(-c2ncn(CN3CCCC(C(F)(F)F)C3)n2)cc1
InChIInChI=1S/C15H16F3N5O2/c16-15(17,18)12-2-1-7-21(8-12)10-22-9-19-14(20-22)11-3-5-13(6-4-11)23(24)25/h3-6,9,12H,1-2,7-8,10H2
InChIKeyJPKUAYKOPZCPEI-UHFFFAOYSA-N
XLogP3.09
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine (CID 43063319) is 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine is O=[N+]([O-])c1ccc(-c2ncn(CN3CCCC(C(F)(F)F)C3)n2)cc1.
What is the InChIKey of 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine?
The InChIKey is JPKUAYKOPZCPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O2/c16-15(17,18)12-2-1-7-21(8-12)10-22-9-19-14(20-22)11-3-5-13(6-4-11)23(24)25/h3-6,9,12H,1-2,7-8,10H2.
What are the key properties of 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine?
1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine has a molecular weight of 355.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 43063319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).