2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile

C20H20N4O2 — CID 19858066

IUPAC2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
SMILESCCOC1Oc2ccc3cc(C#N)c(Cn4cncn4)cc3c2C1(C)C
InChIInChI=1S/C20H20N4O2/c1-4-25-19-20(2,3)18-16-8-15(10-24-12-22-11-23-24)14(9-21)7-13(16)5-6-17(18)26-19/h5-8,11-12,19H,4,10H2,1-3H3
InChIKeyFPQJOCYGAKIFNC-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.38
Rot. Bonds4

About 2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile

2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile (PubChem CID 19858066) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile.

Molecular Properties

Compound Name2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
PubChem CID19858066
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
SMILESCCOC1Oc2ccc3cc(C#N)c(Cn4cncn4)cc3c2C1(C)C
InChIInChI=1S/C20H20N4O2/c1-4-25-19-20(2,3)18-16-8-15(10-24-12-22-11-23-24)14(9-21)7-13(16)5-6-17(18)26-19/h5-8,11-12,19H,4,10H2,1-3H3
InChIKeyFPQJOCYGAKIFNC-UHFFFAOYSA-N
XLogP3.38
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile with MolForge

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Related Compounds

2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
CID 19858049
2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide
CID 19858065
1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one
CID 19811645
4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585621
4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585513
[4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
CID 11581191
2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
CID 174911049
2,6-bis(1,2,4-triazol-1-ylmethyl)pyridine
CID 102265098
N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866327
3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63640369
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 133321116

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile?
The IUPAC name of 2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile (CID 19858066) is 2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile.
What is the SMILES notation for 2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile?
The canonical SMILES for 2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile is CCOC1Oc2ccc3cc(C#N)c(Cn4cncn4)cc3c2C1(C)C.
What is the InChIKey of 2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile?
The InChIKey is FPQJOCYGAKIFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-4-25-19-20(2,3)18-16-8-15(10-24-12-22-11-23-24)14(9-21)7-13(16)5-6-17(18)26-19/h5-8,11-12,19H,4,10H2,1-3H3.
What are the key properties of 2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile?
2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile has a molecular weight of 348.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile is sourced from PubChem (CID 19858066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).