4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine

C20H26N6O — CID 72862529

IUPAC4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
SMILESCCOCc1nc(-c2ccc(-n3cccn3)cc2)n(C2CCN(C)CC2)n1
InChIInChI=1S/C20H26N6O/c1-3-27-15-19-22-20(26(23-19)18-9-13-24(2)14-10-18)16-5-7-17(8-6-16)25-12-4-11-21-25/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3
InChIKeyIBHHPJQYIUJNMZ-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.93
Rot. Bonds6

About 4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine

4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine (PubChem CID 72862529) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
PubChem CID72862529
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
SMILESCCOCc1nc(-c2ccc(-n3cccn3)cc2)n(C2CCN(C)CC2)n1
InChIInChI=1S/C20H26N6O/c1-3-27-15-19-22-20(26(23-19)18-9-13-24(2)14-10-18)16-5-7-17(8-6-16)25-12-4-11-21-25/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3
InChIKeyIBHHPJQYIUJNMZ-UHFFFAOYSA-N
XLogP2.93
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The IUPAC name of 4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine (CID 72862529) is 4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The canonical SMILES for 4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine is CCOCc1nc(-c2ccc(-n3cccn3)cc2)n(C2CCN(C)CC2)n1.
What is the InChIKey of 4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The InChIKey is IBHHPJQYIUJNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-3-27-15-19-22-20(26(23-19)18-9-13-24(2)14-10-18)16-5-7-17(8-6-16)25-12-4-11-21-25/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3.
What are the key properties of 4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine has a molecular weight of 366.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethoxymethyl)-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-1-yl]-1-methylpiperidine is sourced from PubChem (CID 72862529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).