4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile

C21H22N6OS — CID 53250499

IUPAC4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile
SMILESCOc1ccc(C)n2nc(CCc3nc(-c4cccs4)cn3CCCC#N)nc12
InChIInChI=1S/C21H22N6OS/c1-15-7-8-17(28-2)21-24-19(25-27(15)21)9-10-20-23-16(18-6-5-13-29-18)14-26(20)12-4-3-11-22/h5-8,13-14H,3-4,9-10,12H2,1-2H3
InChIKeyWTNIWJOIJQYMCT-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.06
Rot. Bonds8

About 4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile

4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile (PubChem CID 53250499) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile
PubChem CID53250499
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile
SMILESCOc1ccc(C)n2nc(CCc3nc(-c4cccs4)cn3CCCC#N)nc12
InChIInChI=1S/C21H22N6OS/c1-15-7-8-17(28-2)21-24-19(25-27(15)21)9-10-20-23-16(18-6-5-13-29-18)14-26(20)12-4-3-11-22/h5-8,13-14H,3-4,9-10,12H2,1-2H3
InChIKeyWTNIWJOIJQYMCT-UHFFFAOYSA-N
XLogP4.06
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile (CID 53250499) is 4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile is COc1ccc(C)n2nc(CCc3nc(-c4cccs4)cn3CCCC#N)nc12.
What is the InChIKey of 4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile?
The InChIKey is WTNIWJOIJQYMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-15-7-8-17(28-2)21-24-19(25-27(15)21)9-10-20-23-16(18-6-5-13-29-18)14-26(20)12-4-3-11-22/h5-8,13-14H,3-4,9-10,12H2,1-2H3.
What are the key properties of 4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile?
4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile has a molecular weight of 406.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(8-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butanenitrile is sourced from PubChem (CID 53250499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).