4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine

C17H18N4O2 — CID 25110284

IUPAC4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1OCC
InChIInChI=1S/C17H18N4O2/c1-3-22-14-6-5-13(11-15(14)23-4-2)17-19-16(20-21-17)12-7-9-18-10-8-12/h5-11H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyLNWZTEMYQBBIDH-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.33
Rot. Bonds6

About 4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine

4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 25110284) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID25110284
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1OCC
InChIInChI=1S/C17H18N4O2/c1-3-22-14-6-5-13(11-15(14)23-4-2)17-19-16(20-21-17)12-7-9-18-10-8-12/h5-11H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyLNWZTEMYQBBIDH-UHFFFAOYSA-N
XLogP3.33
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine (CID 25110284) is 4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine is CCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1OCC.
What is the InChIKey of 4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is LNWZTEMYQBBIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-3-22-14-6-5-13(11-15(14)23-4-2)17-19-16(20-21-17)12-7-9-18-10-8-12/h5-11H,3-4H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 310.36 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 25110284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).