4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole

C18H16N6O2 — CID 102112326

IUPAC4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole
SMILESc1cc(OCCOc2cccc(-n3cnnc3)c2)cc(-n2cnnc2)c1
InChIInChI=1S/C18H16N6O2/c1-3-15(23-11-19-20-12-23)9-17(5-1)25-7-8-26-18-6-2-4-16(10-18)24-13-21-22-14-24/h1-6,9-14H,7-8H2
InChIKeyXUAPKGQATKFMHT-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.31
Rot. Bonds7

About 4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole

4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole (PubChem CID 102112326) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole
PubChem CID102112326
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole
SMILESc1cc(OCCOc2cccc(-n3cnnc3)c2)cc(-n2cnnc2)c1
InChIInChI=1S/C18H16N6O2/c1-3-15(23-11-19-20-12-23)9-17(5-1)25-7-8-26-18-6-2-4-16(10-18)24-13-21-22-14-24/h1-6,9-14H,7-8H2
InChIKeyXUAPKGQATKFMHT-UHFFFAOYSA-N
XLogP2.31
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole?
The IUPAC name of 4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole (CID 102112326) is 4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole?
The canonical SMILES for 4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole is c1cc(OCCOc2cccc(-n3cnnc3)c2)cc(-n2cnnc2)c1.
What is the InChIKey of 4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole?
The InChIKey is XUAPKGQATKFMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-3-15(23-11-19-20-12-23)9-17(5-1)25-7-8-26-18-6-2-4-16(10-18)24-13-21-22-14-24/h1-6,9-14H,7-8H2.
What are the key properties of 4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole?
4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole has a molecular weight of 348.37 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole is sourced from PubChem (CID 102112326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).