4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine

C15H17F3N4 — CID 91262421

IUPAC4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine
SMILESC#CC(=CC(=CC)C(F)(F)F)c1n[nH]c(C2CCNCC2)n1
InChIInChI=1S/C15H17F3N4/c1-3-10(9-12(4-2)15(16,17)18)13-20-14(22-21-13)11-5-7-19-8-6-11/h1,4,9,11,19H,5-8H2,2H3,(H,20,21,22)
InChIKeyQRNHYCYXKAAMAK-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.80
Rot. Bonds3

About 4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine

4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine (PubChem CID 91262421) has the molecular formula C15H17F3N4 and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine.

Molecular Properties

Compound Name4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine
PubChem CID91262421
Molecular FormulaC15H17F3N4
Molecular Weight310.32 g/mol
Exact Mass310.14
IUPAC Name4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine
SMILESC#CC(=CC(=CC)C(F)(F)F)c1n[nH]c(C2CCNCC2)n1
InChIInChI=1S/C15H17F3N4/c1-3-10(9-12(4-2)15(16,17)18)13-20-14(22-21-13)11-5-7-19-8-6-11/h1,4,9,11,19H,5-8H2,2H3,(H,20,21,22)
InChIKeyQRNHYCYXKAAMAK-UHFFFAOYSA-N
XLogP2.80
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
CID 70924574
4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
CID 123796357
ethane;(Z)-4-[5-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]but-3-en-2-imine
CID 145536093
(Z)-4-[5-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]but-3-en-2-imine
CID 145536094

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine?
The IUPAC name of 4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine (CID 91262421) is 4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine.
What is the SMILES notation for 4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine?
The canonical SMILES for 4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine is C#CC(=CC(=CC)C(F)(F)F)c1n[nH]c(C2CCNCC2)n1.
What is the InChIKey of 4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine?
The InChIKey is QRNHYCYXKAAMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4/c1-3-10(9-12(4-2)15(16,17)18)13-20-14(22-21-13)11-5-7-19-8-6-11/h1,4,9,11,19H,5-8H2,2H3,(H,20,21,22).
What are the key properties of 4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine?
4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine has a molecular weight of 310.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine is sourced from PubChem (CID 91262421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).