1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine

C14H21F3N8 — CID 72877690

IUPAC1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCN1CCC(Cc2nc(CCn3cnnn3)n(CC(F)(F)F)n2)CC1
InChIInChI=1S/C14H21F3N8/c1-23-5-2-11(3-6-23)8-12-19-13(4-7-24-10-18-21-22-24)25(20-12)9-14(15,16)17/h10-11H,2-9H2,1H3
InChIKeyAKMYOKLZDAXQPA-UHFFFAOYSA-N
MW358.37 g/mol
LogP0.95
Rot. Bonds6

About 1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine

1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 72877690) has the molecular formula C14H21F3N8 and a molecular weight of 358.37 g/mol. Its IUPAC name is 1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID72877690
Molecular FormulaC14H21F3N8
Molecular Weight358.37 g/mol
Exact Mass358.18
IUPAC Name1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCN1CCC(Cc2nc(CCn3cnnn3)n(CC(F)(F)F)n2)CC1
InChIInChI=1S/C14H21F3N8/c1-23-5-2-11(3-6-23)8-12-19-13(4-7-24-10-18-21-22-24)25(20-12)9-14(15,16)17/h10-11H,2-9H2,1H3
InChIKeyAKMYOKLZDAXQPA-UHFFFAOYSA-N
XLogP0.95
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine (CID 72877690) is 1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine is CN1CCC(Cc2nc(CCn3cnnn3)n(CC(F)(F)F)n2)CC1.
What is the InChIKey of 1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is AKMYOKLZDAXQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N8/c1-23-5-2-11(3-6-23)8-12-19-13(4-7-24-10-18-21-22-24)25(20-12)9-14(15,16)17/h10-11H,2-9H2,1H3.
What are the key properties of 1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 358.37 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-[2-(tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 72877690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).