3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine

C30H28N4O2 — CID 59266229

IUPAC3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
SMILESCCCOc1ccc(-c2nnc(-c3ccc(OCC)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C30H28N4O2/c1-3-20-36-28-17-11-24(12-18-28)30-33-32-29(23-9-15-27(16-10-23)35-4-2)34(30)26-13-7-22(8-14-26)25-6-5-19-31-21-25/h5-19,21H,3-4,20H2,1-2H3
InChIKeyOEGWBKUVUQIJIJ-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.85
Rot. Bonds9

About 3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine

3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine (PubChem CID 59266229) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
PubChem CID59266229
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
SMILESCCCOc1ccc(-c2nnc(-c3ccc(OCC)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C30H28N4O2/c1-3-20-36-28-17-11-24(12-18-28)30-33-32-29(23-9-15-27(16-10-23)35-4-2)34(30)26-13-7-22(8-14-26)25-6-5-19-31-21-25/h5-19,21H,3-4,20H2,1-2H3
InChIKeyOEGWBKUVUQIJIJ-UHFFFAOYSA-N
XLogP6.85
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
The IUPAC name of 3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine (CID 59266229) is 3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine.
What is the SMILES notation for 3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
The canonical SMILES for 3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine is CCCOc1ccc(-c2nnc(-c3ccc(OCC)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1.
What is the InChIKey of 3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
The InChIKey is OEGWBKUVUQIJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-3-20-36-28-17-11-24(12-18-28)30-33-32-29(23-9-15-27(16-10-23)35-4-2)34(30)26-13-7-22(8-14-26)25-6-5-19-31-21-25/h5-19,21H,3-4,20H2,1-2H3.
What are the key properties of 3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine has a molecular weight of 476.58 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-ethoxyphenyl)-5-(4-propoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine is sourced from PubChem (CID 59266229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).