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

C23H27N5O3 — CID 44570022

IUPAC2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCCCCOCCOCCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N
InChIInChI=1S/C23H27N5O3/c1-3-4-9-29-10-11-30-12-13-31-21-6-5-18(15-20(21)16-24)22-26-23(28-27-22)19-7-8-25-17(2)14-19/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,26,27,28)
InChIKeySHHGIDGANXEHNK-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.93
Rot. Bonds12

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

2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 44570022) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
PubChem CID44570022
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCCCCOCCOCCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N
InChIInChI=1S/C23H27N5O3/c1-3-4-9-29-10-11-30-12-13-31-21-6-5-18(15-20(21)16-24)22-26-23(28-27-22)19-7-8-25-17(2)14-19/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,26,27,28)
InChIKeySHHGIDGANXEHNK-UHFFFAOYSA-N
XLogP3.93
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (CID 44570022) is 2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is CCCCOCCOCCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N.
What is the InChIKey of 2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is SHHGIDGANXEHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-3-4-9-29-10-11-30-12-13-31-21-6-5-18(15-20(21)16-24)22-26-23(28-27-22)19-7-8-25-17(2)14-19/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 421.50 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 44570022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).