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

C16H16N4O3 — CID 54612886

IUPAC4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine
SMILESCOc1cc(-c2n[nH]nc2-c2ccncc2)cc(OC)c1OC
InChIInChI=1S/C16H16N4O3/c1-21-12-8-11(9-13(22-2)16(12)23-3)15-14(18-20-19-15)10-4-6-17-7-5-10/h4-9H,1-3H3,(H,18,19,20)
InChIKeyXUVGJIYZFZVSQI-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.56
Rot. Bonds5

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

4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine (PubChem CID 54612886) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine
PubChem CID54612886
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine
SMILESCOc1cc(-c2n[nH]nc2-c2ccncc2)cc(OC)c1OC
InChIInChI=1S/C16H16N4O3/c1-21-12-8-11(9-13(22-2)16(12)23-3)15-14(18-20-19-15)10-4-6-17-7-5-10/h4-9H,1-3H3,(H,18,19,20)
InChIKeyXUVGJIYZFZVSQI-UHFFFAOYSA-N
XLogP2.56
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine?
The IUPAC name of 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine (CID 54612886) is 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine.
What is the SMILES notation for 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine?
The canonical SMILES for 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine is COc1cc(-c2n[nH]nc2-c2ccncc2)cc(OC)c1OC.
What is the InChIKey of 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine?
The InChIKey is XUVGJIYZFZVSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-21-12-8-11(9-13(22-2)16(12)23-3)15-14(18-20-19-15)10-4-6-17-7-5-10/h4-9H,1-3H3,(H,18,19,20).
What are the key properties of 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine?
4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine has a molecular weight of 312.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine is sourced from PubChem (CID 54612886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).