N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide

C21H17N5O3 — CID 122487577

IUPACN-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide
SMILESCC(=O)NCc1cc2cc(COc3cccc(-c4n[nH]nc4C#N)c3)ccc2o1
InChIInChI=1S/C21H17N5O3/c1-13(27)23-11-18-9-16-7-14(5-6-20(16)29-18)12-28-17-4-2-3-15(8-17)21-19(10-22)24-26-25-21/h2-9H,11-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyMEQZWPIMOKUUGS-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.30
Rot. Bonds6

About N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide

N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide (PubChem CID 122487577) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide
PubChem CID122487577
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC NameN-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide
SMILESCC(=O)NCc1cc2cc(COc3cccc(-c4n[nH]nc4C#N)c3)ccc2o1
InChIInChI=1S/C21H17N5O3/c1-13(27)23-11-18-9-16-7-14(5-6-20(16)29-18)12-28-17-4-2-3-15(8-17)21-19(10-22)24-26-25-21/h2-9H,11-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyMEQZWPIMOKUUGS-UHFFFAOYSA-N
XLogP3.30
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide (CID 122487577) is N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide is CC(=O)NCc1cc2cc(COc3cccc(-c4n[nH]nc4C#N)c3)ccc2o1.
What is the InChIKey of N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide?
The InChIKey is MEQZWPIMOKUUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-13(27)23-11-18-9-16-7-14(5-6-20(16)29-18)12-28-17-4-2-3-15(8-17)21-19(10-22)24-26-25-21/h2-9H,11-12H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide?
N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide has a molecular weight of 387.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide is sourced from PubChem (CID 122487577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).