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

C17H14N4O2 — CID 138486509

IUPAC4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2cccc(-n3cnnc3)c2)cc1
InChIInChI=1S/C17H14N4O2/c18-11-14-4-6-16(7-5-14)22-8-9-23-17-3-1-2-15(10-17)21-12-19-20-13-21/h1-7,10,12-13H,8-9H2
InChIKeyGHPLDLHQOOZLBD-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.60
Rot. Bonds6

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

4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 138486509) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile
PubChem CID138486509
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2cccc(-n3cnnc3)c2)cc1
InChIInChI=1S/C17H14N4O2/c18-11-14-4-6-16(7-5-14)22-8-9-23-17-3-1-2-15(10-17)21-12-19-20-13-21/h1-7,10,12-13H,8-9H2
InChIKeyGHPLDLHQOOZLBD-UHFFFAOYSA-N
XLogP2.60
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole
CID 102112326
4-[2-hydroxy-3-(3-imidazol-1-ylphenoxy)propoxy]benzonitrile
CID 75432846
4-(3-prop-2-enoxyphenyl)-1,2,4-triazole
CID 91684259
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile
CID 122177778
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate
CID 9140855
4-(2-quinolin-6-yloxyethoxy)benzonitrile
CID 56799582

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile (CID 138486509) is 4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile is N#Cc1ccc(OCCOc2cccc(-n3cnnc3)c2)cc1.
What is the InChIKey of 4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is GHPLDLHQOOZLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c18-11-14-4-6-16(7-5-14)22-8-9-23-17-3-1-2-15(10-17)21-12-19-20-13-21/h1-7,10,12-13H,8-9H2.
What are the key properties of 4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile?
4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 306.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 138486509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).