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

C17H15N5O2 — CID 44570064

IUPAC2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCOCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N
InChIInChI=1S/C17H15N5O2/c1-11-7-13(5-6-19-11)17-20-16(21-22-17)12-3-4-15(24-10-23-2)14(8-12)9-18/h3-8H,10H2,1-2H3,(H,20,21,22)
InChIKeyWCVUBCRVTXXSFI-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.70
Rot. Bonds5

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

2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 44570064) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
PubChem CID44570064
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCOCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N
InChIInChI=1S/C17H15N5O2/c1-11-7-13(5-6-19-11)17-20-16(21-22-17)12-3-4-15(24-10-23-2)14(8-12)9-18/h3-8H,10H2,1-2H3,(H,20,21,22)
InChIKeyWCVUBCRVTXXSFI-UHFFFAOYSA-N
XLogP2.70
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (CID 44570064) is 2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is COCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N.
What is the InChIKey of 2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is WCVUBCRVTXXSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-11-7-13(5-6-19-11)17-20-16(21-22-17)12-3-4-15(24-10-23-2)14(8-12)9-18/h3-8H,10H2,1-2H3,(H,20,21,22).
What are the key properties of 2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 321.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 44570064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).