2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile

C13H11N5O3 — CID 39347906

IUPAC2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile
SMILESCOc1ccc(N2Cc3nc(=O)n(CC#N)n3C2=O)cc1
InChIInChI=1S/C13H11N5O3/c1-21-10-4-2-9(3-5-10)16-8-11-15-12(19)17(7-6-14)18(11)13(16)20/h2-5H,7-8H2,1H3
InChIKeyRPRQSQDRWIJKJX-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.57
Rot. Bonds3

About 2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile

2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile (PubChem CID 39347906) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile
PubChem CID39347906
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile
SMILESCOc1ccc(N2Cc3nc(=O)n(CC#N)n3C2=O)cc1
InChIInChI=1S/C13H11N5O3/c1-21-10-4-2-9(3-5-10)16-8-11-15-12(19)17(7-6-14)18(11)13(16)20/h2-5H,7-8H2,1H3
InChIKeyRPRQSQDRWIJKJX-UHFFFAOYSA-N
XLogP0.57
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile with MolForge

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Related Compounds

6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 39337508
6-(4-methoxyphenyl)-3-methyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 16767058
6-(4-methoxyphenyl)-3-(3-phenylpropyl)-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 51049294
4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile
CID 52900785
6-(3-methoxyphenyl)-3-(2-oxopropyl)-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 45496212
6-(4-chlorophenyl)-3-ethyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 45492457
6-(3-methoxyphenyl)-3-(3-methylbutyl)-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 52897925
3-[(2-methylphenyl)methyl]-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 39309324
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile
CID 166447318
methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
CID 39337051
N-(4-cyanophenyl)-2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetamide
CID 45493077

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile?
The IUPAC name of 2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile (CID 39347906) is 2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile?
The canonical SMILES for 2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile is COc1ccc(N2Cc3nc(=O)n(CC#N)n3C2=O)cc1.
What is the InChIKey of 2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile?
The InChIKey is RPRQSQDRWIJKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-21-10-4-2-9(3-5-10)16-8-11-15-12(19)17(7-6-14)18(11)13(16)20/h2-5H,7-8H2,1H3.
What are the key properties of 2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile?
2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile has a molecular weight of 285.26 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile is sourced from PubChem (CID 39347906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).