4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile

C20H15BrN4O — CID 19043021

IUPAC4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
SMILESCc1oc2c(Br)ccc(C(c3ccc(C#N)cc3)c3ncn[nH]3)c2c1C
InChIInChI=1S/C20H15BrN4O/c1-11-12(2)26-19-16(21)8-7-15(17(11)19)18(20-23-10-24-25-20)14-5-3-13(9-22)4-6-14/h3-8,10,18H,1-2H3,(H,23,24,25)
InChIKeyUIYNJFKYLCXSIR-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.98
Rot. Bonds3

About 4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile

4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile (PubChem CID 19043021) has the molecular formula C20H15BrN4O and a molecular weight of 407.27 g/mol. Its IUPAC name is 4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
PubChem CID19043021
Molecular FormulaC20H15BrN4O
Molecular Weight407.27 g/mol
Exact Mass406.04
IUPAC Name4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
SMILESCc1oc2c(Br)ccc(C(c3ccc(C#N)cc3)c3ncn[nH]3)c2c1C
InChIInChI=1S/C20H15BrN4O/c1-11-12(2)26-19-16(21)8-7-15(17(11)19)18(20-23-10-24-25-20)14-5-3-13(9-22)4-6-14/h3-8,10,18H,1-2H3,(H,23,24,25)
InChIKeyUIYNJFKYLCXSIR-UHFFFAOYSA-N
XLogP4.98
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile with MolForge

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Related Compounds

3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
CID 114168086
4-[1-adamantyl(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
CID 57292804
4-[(2-hydroxy-2-adamantyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
CID 54101939
2-(4-cyanophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725950
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
2-bromo-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
CID 106283074
3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 82808948
4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile
CID 60781809
2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 129196883
4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile
CID 43289942
4-[(2R)-1-aminopropan-2-yl]benzonitrile
CID 139426388
4-(1-amino-2-trimethylsilylethyl)benzonitrile
CID 67325387

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile (CID 19043021) is 4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile is Cc1oc2c(Br)ccc(C(c3ccc(C#N)cc3)c3ncn[nH]3)c2c1C.
What is the InChIKey of 4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The InChIKey is UIYNJFKYLCXSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O/c1-11-12(2)26-19-16(21)8-7-15(17(11)19)18(20-23-10-24-25-20)14-5-3-13(9-22)4-6-14/h3-8,10,18H,1-2H3,(H,23,24,25).
What are the key properties of 4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile has a molecular weight of 407.27 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 19043021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).