4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine

C17H21FN8 — CID 72848916

IUPAC4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
SMILESCN1CCC(Cc2nc(Cn3cnnn3)n(-c3ccccc3F)n2)CC1
InChIInChI=1S/C17H21FN8/c1-24-8-6-13(7-9-24)10-16-20-17(11-25-12-19-22-23-25)26(21-16)15-5-3-2-4-14(15)18/h2-5,12-13H,6-11H2,1H3
InChIKeyNFIURCHWMOHXHZ-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.33
Rot. Bonds5

About 4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine

4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine (PubChem CID 72848916) has the molecular formula C17H21FN8 and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
PubChem CID72848916
Molecular FormulaC17H21FN8
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Name4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
SMILESCN1CCC(Cc2nc(Cn3cnnn3)n(-c3ccccc3F)n2)CC1
InChIInChI=1S/C17H21FN8/c1-24-8-6-13(7-9-24)10-16-20-17(11-25-12-19-22-23-25)26(21-16)15-5-3-2-4-14(15)18/h2-5,12-13H,6-11H2,1H3
InChIKeyNFIURCHWMOHXHZ-UHFFFAOYSA-N
XLogP1.33
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The IUPAC name of 4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine (CID 72848916) is 4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine.
What is the SMILES notation for 4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The canonical SMILES for 4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine is CN1CCC(Cc2nc(Cn3cnnn3)n(-c3ccccc3F)n2)CC1.
What is the InChIKey of 4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The InChIKey is NFIURCHWMOHXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN8/c1-24-8-6-13(7-9-24)10-16-20-17(11-25-12-19-22-23-25)26(21-16)15-5-3-2-4-14(15)18/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine has a molecular weight of 356.41 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluorophenyl)-5-(tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine is sourced from PubChem (CID 72848916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).