4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile

C20H23N7OS — CID 134128199

IUPAC4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile
SMILESCOC1=CC=C(C)N2NC(CCc3nc(-c4cncs4)cn3CCCC#N)=NC12
InChIInChI=1S/C20H23N7OS/c1-14-5-6-16(28-2)20-24-18(25-27(14)20)7-8-19-23-15(17-11-22-13-29-17)12-26(19)10-4-3-9-21/h5-6,11-13,20H,3-4,7-8,10H2,1-2H3,(H,24,25)
InChIKeyCSEASLZWGFBNMQ-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.24
Rot. Bonds8

About 4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile

4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile (PubChem CID 134128199) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile
PubChem CID134128199
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile
SMILESCOC1=CC=C(C)N2NC(CCc3nc(-c4cncs4)cn3CCCC#N)=NC12
InChIInChI=1S/C20H23N7OS/c1-14-5-6-16(28-2)20-24-18(25-27(14)20)7-8-19-23-15(17-11-22-13-29-17)12-26(19)10-4-3-9-21/h5-6,11-13,20H,3-4,7-8,10H2,1-2H3,(H,24,25)
InChIKeyCSEASLZWGFBNMQ-UHFFFAOYSA-N
XLogP3.24
TPSA91.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile (CID 134128199) is 4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile is COC1=CC=C(C)N2NC(CCc3nc(-c4cncs4)cn3CCCC#N)=NC12.
What is the InChIKey of 4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile?
The InChIKey is CSEASLZWGFBNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-14-5-6-16(28-2)20-24-18(25-27(14)20)7-8-19-23-15(17-11-22-13-29-17)12-26(19)10-4-3-9-21/h5-6,11-13,20H,3-4,7-8,10H2,1-2H3,(H,24,25).
What are the key properties of 4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile?
4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile has a molecular weight of 409.52 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(8-methoxy-5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-(1,3-thiazol-5-yl)imidazol-1-yl]butanenitrile is sourced from PubChem (CID 134128199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).