3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine

C12H15F2N7 — CID 154787222

IUPAC3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine
SMILESC=CCn1c(-c2cn[nH]n2)nnc1N1CCCC(F)(F)C1
InChIInChI=1S/C12H15F2N7/c1-2-5-21-10(9-7-15-19-16-9)17-18-11(21)20-6-3-4-12(13,14)8-20/h2,7H,1,3-6,8H2,(H,15,16,19)
InChIKeySTAGAODNRVVXSO-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.48
Rot. Bonds4

About 3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine

3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 154787222) has the molecular formula C12H15F2N7 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine
PubChem CID154787222
Molecular FormulaC12H15F2N7
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine
SMILESC=CCn1c(-c2cn[nH]n2)nnc1N1CCCC(F)(F)C1
InChIInChI=1S/C12H15F2N7/c1-2-5-21-10(9-7-15-19-16-9)17-18-11(21)20-6-3-4-12(13,14)8-20/h2,7H,1,3-6,8H2,(H,15,16,19)
InChIKeySTAGAODNRVVXSO-UHFFFAOYSA-N
XLogP1.48
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine (CID 154787222) is 3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine is C=CCn1c(-c2cn[nH]n2)nnc1N1CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is STAGAODNRVVXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N7/c1-2-5-21-10(9-7-15-19-16-9)17-18-11(21)20-6-3-4-12(13,14)8-20/h2,7H,1,3-6,8H2,(H,15,16,19).
What are the key properties of 3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine?
3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 295.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 154787222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).