1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole

C22H21N5O2 — CID 50956326

IUPAC1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole
SMILESc1ccc(CCc2nc(CCn3ccnc3)n(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H21N5O2/c1-2-4-17(5-3-1)6-9-21-24-22(10-12-26-13-11-23-15-26)27(25-21)18-7-8-19-20(14-18)29-16-28-19/h1-5,7-8,11,13-15H,6,9-10,12,16H2
InChIKeyCXEZDROFECVDLZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.22
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole

1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole (PubChem CID 50956326) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole
PubChem CID50956326
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole
SMILESc1ccc(CCc2nc(CCn3ccnc3)n(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H21N5O2/c1-2-4-17(5-3-1)6-9-21-24-22(10-12-26-13-11-23-15-26)27(25-21)18-7-8-19-20(14-18)29-16-28-19/h1-5,7-8,11,13-15H,6,9-10,12,16H2
InChIKeyCXEZDROFECVDLZ-UHFFFAOYSA-N
XLogP3.22
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
CID 42881037
4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372043
1-(8-phenyloctyl)imidazole
CID 102394184
2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 133125692
3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 72866989
5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 53193097
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 72838298
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]imidazole
CID 65446900
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111380313
N-(1,3-benzodioxol-5-ylmethyl)-3-(imidazol-1-ylmethyl)-N-methylbenzamide
CID 122157430
1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
CID 71821437
1-imidazol-1-yl-5-phenylpentan-3-ol
CID 21415241

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole (CID 50956326) is 1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole is c1ccc(CCc2nc(CCn3ccnc3)n(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole?
The InChIKey is CXEZDROFECVDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-2-4-17(5-3-1)6-9-21-24-22(10-12-26-13-11-23-15-26)27(25-21)18-7-8-19-20(14-18)29-16-28-19/h1-5,7-8,11,13-15H,6,9-10,12,16H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole?
1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole has a molecular weight of 387.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 50956326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).