4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine

C19H26N4O2 — CID 167804371

IUPAC4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine
SMILESCN1CCC(n2nc(-c3ccccc3)nc2C2COCCOC2)CC1
InChIInChI=1S/C19H26N4O2/c1-22-9-7-17(8-10-22)23-19(16-13-24-11-12-25-14-16)20-18(21-23)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3
InChIKeyWLYLCSJETVPFSO-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.34
Rot. Bonds3

About 4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine

4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine (PubChem CID 167804371) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine
PubChem CID167804371
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine
SMILESCN1CCC(n2nc(-c3ccccc3)nc2C2COCCOC2)CC1
InChIInChI=1S/C19H26N4O2/c1-22-9-7-17(8-10-22)23-19(16-13-24-11-12-25-14-16)20-18(21-23)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3
InChIKeyWLYLCSJETVPFSO-UHFFFAOYSA-N
XLogP2.34
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine?
The IUPAC name of 4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine (CID 167804371) is 4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine?
The canonical SMILES for 4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine is CN1CCC(n2nc(-c3ccccc3)nc2C2COCCOC2)CC1.
What is the InChIKey of 4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine?
The InChIKey is WLYLCSJETVPFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-22-9-7-17(8-10-22)23-19(16-13-24-11-12-25-14-16)20-18(21-23)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3.
What are the key properties of 4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine?
4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine has a molecular weight of 342.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,4-dioxepan-6-yl)-3-phenyl-1,2,4-triazol-1-yl]-1-methylpiperidine is sourced from PubChem (CID 167804371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).