2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile

C21H22ClN5O3 — CID 44570023

IUPAC2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(-c2nc(-c3ccc(OCCOCCOCCCl)c(C#N)c3)n[nH]2)ccn1
InChIInChI=1S/C21H22ClN5O3/c1-15-12-17(4-6-24-15)21-25-20(26-27-21)16-2-3-19(18(13-16)14-23)30-11-10-29-9-8-28-7-5-22/h2-4,6,12-13H,5,7-11H2,1H3,(H,25,26,27)
InChIKeyUUDPYLGOWACYPG-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.36
Rot. Bonds11

About 2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile

2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 44570023) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
PubChem CID44570023
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(-c2nc(-c3ccc(OCCOCCOCCCl)c(C#N)c3)n[nH]2)ccn1
InChIInChI=1S/C21H22ClN5O3/c1-15-12-17(4-6-24-15)21-25-20(26-27-21)16-2-3-19(18(13-16)14-23)30-11-10-29-9-8-28-7-5-22/h2-4,6,12-13H,5,7-11H2,1H3,(H,25,26,27)
InChIKeyUUDPYLGOWACYPG-UHFFFAOYSA-N
XLogP3.36
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (CID 44570023) is 2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is Cc1cc(-c2nc(-c3ccc(OCCOCCOCCCl)c(C#N)c3)n[nH]2)ccn1.
What is the InChIKey of 2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is UUDPYLGOWACYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-15-12-17(4-6-24-15)21-25-20(26-27-21)16-2-3-19(18(13-16)14-23)30-11-10-29-9-8-28-7-5-22/h2-4,6,12-13H,5,7-11H2,1H3,(H,25,26,27).
What are the key properties of 2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 427.89 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 44570023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).