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

C20H21N5O3 — CID 25181455

IUPAC2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCOCCOCCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N
InChIInChI=1S/C20H21N5O3/c1-14-11-16(5-6-22-14)20-23-19(24-25-20)15-3-4-18(17(12-15)13-21)28-10-9-27-8-7-26-2/h3-6,11-12H,7-10H2,1-2H3,(H,23,24,25)
InChIKeyXZGPWOPYSAJTIB-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.76
Rot. Bonds9

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

2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 25181455) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
PubChem CID25181455
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCOCCOCCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N
InChIInChI=1S/C20H21N5O3/c1-14-11-16(5-6-22-14)20-23-19(24-25-20)15-3-4-18(17(12-15)13-21)28-10-9-27-8-7-26-2/h3-6,11-12H,7-10H2,1-2H3,(H,23,24,25)
InChIKeyXZGPWOPYSAJTIB-UHFFFAOYSA-N
XLogP2.76
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.76
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-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (CID 25181455) is 2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is COCCOCCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is XZGPWOPYSAJTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14-11-16(5-6-22-14)20-23-19(24-25-20)15-3-4-18(17(12-15)13-21)28-10-9-27-8-7-26-2/h3-6,11-12H,7-10H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 379.42 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 25181455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).