2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile

C23H21BrN4O2 — CID 67859604

IUPAC2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile
SMILESCCCCc1nnc(CO)n1Cc1ccc2oc(-c3ccccc3C#N)c(Br)c2c1
InChIInChI=1S/C23H21BrN4O2/c1-2-3-8-20-26-27-21(14-29)28(20)13-15-9-10-19-18(11-15)22(24)23(30-19)17-7-5-4-6-16(17)12-25/h4-7,9-11,29H,2-3,8,13-14H2,1H3
InChIKeyAPIHORRNJWMIOB-UHFFFAOYSA-N
MW465.35 g/mol
LogP5.21
Rot. Bonds7

About 2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile

2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile (PubChem CID 67859604) has the molecular formula C23H21BrN4O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile
PubChem CID67859604
Molecular FormulaC23H21BrN4O2
Molecular Weight465.35 g/mol
Exact Mass464.08
IUPAC Name2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile
SMILESCCCCc1nnc(CO)n1Cc1ccc2oc(-c3ccccc3C#N)c(Br)c2c1
InChIInChI=1S/C23H21BrN4O2/c1-2-3-8-20-26-27-21(14-29)28(20)13-15-9-10-19-18(11-15)22(24)23(30-19)17-7-5-4-6-16(17)12-25/h4-7,9-11,29H,2-3,8,13-14H2,1H3
InChIKeyAPIHORRNJWMIOB-UHFFFAOYSA-N
XLogP5.21
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile
CID 174315653
5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
CID 18950820
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 18950967
benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate
CID 19026324
2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 90836826
2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460095
2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 67880873
2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile
CID 10066359
ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 10027619
1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde
CID 18950904
1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 67907600

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile?
The IUPAC name of 2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile (CID 67859604) is 2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile.
What is the SMILES notation for 2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile?
The canonical SMILES for 2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile is CCCCc1nnc(CO)n1Cc1ccc2oc(-c3ccccc3C#N)c(Br)c2c1.
What is the InChIKey of 2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile?
The InChIKey is APIHORRNJWMIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O2/c1-2-3-8-20-26-27-21(14-29)28(20)13-15-9-10-19-18(11-15)22(24)23(30-19)17-7-5-4-6-16(17)12-25/h4-7,9-11,29H,2-3,8,13-14H2,1H3.
What are the key properties of 2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile?
2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile has a molecular weight of 465.35 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[[3-butyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]methyl]-1-benzofuran-2-yl]benzonitrile is sourced from PubChem (CID 67859604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).