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

C29H26N4O2 — CID 59266201

IUPAC3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
SMILESCCOc1ccc(-c2nnc(-c3ccc(OCC)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C29H26N4O2/c1-3-34-26-15-9-22(10-16-26)28-31-32-29(23-11-17-27(18-12-23)35-4-2)33(28)25-13-7-21(8-14-25)24-6-5-19-30-20-24/h5-20H,3-4H2,1-2H3
InChIKeyHFYAVOSGTMPSOX-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.46
Rot. Bonds8

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

3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine (PubChem CID 59266201) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
PubChem CID59266201
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
SMILESCCOc1ccc(-c2nnc(-c3ccc(OCC)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C29H26N4O2/c1-3-34-26-15-9-22(10-16-26)28-31-32-29(23-11-17-27(18-12-23)35-4-2)33(28)25-13-7-21(8-14-25)24-6-5-19-30-20-24/h5-20H,3-4H2,1-2H3
InChIKeyHFYAVOSGTMPSOX-UHFFFAOYSA-N
XLogP6.46
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
The IUPAC name of 3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine (CID 59266201) is 3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine.
What is the SMILES notation for 3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
The canonical SMILES for 3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine is CCOc1ccc(-c2nnc(-c3ccc(OCC)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1.
What is the InChIKey of 3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
The InChIKey is HFYAVOSGTMPSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-3-34-26-15-9-22(10-16-26)28-31-32-29(23-11-17-27(18-12-23)35-4-2)33(28)25-13-7-21(8-14-25)24-6-5-19-30-20-24/h5-20H,3-4H2,1-2H3.
What are the key properties of 3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine has a molecular weight of 462.55 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(4-ethoxyphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine is sourced from PubChem (CID 59266201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).