2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide

C20H18N4O5 — CID 91640902

IUPAC2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H18N4O5/c1-27-15-8-7-14-16(29-20(26)18(14)19(15)28-2)9-17(25)23-12-3-5-13(6-4-12)24-11-21-10-22-24/h3-8,10-11,16H,9H2,1-2H3,(H,23,25)
InChIKeyMQMVBEQJWMOJBD-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.52
Rot. Bonds6

About 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide

2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide (PubChem CID 91640902) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
PubChem CID91640902
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H18N4O5/c1-27-15-8-7-14-16(29-20(26)18(14)19(15)28-2)9-17(25)23-12-3-5-13(6-4-12)24-11-21-10-22-24/h3-8,10-11,16H,9H2,1-2H3,(H,23,25)
InChIKeyMQMVBEQJWMOJBD-UHFFFAOYSA-N
XLogP2.52
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide (CID 91640902) is 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide is COc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide?
The InChIKey is MQMVBEQJWMOJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-27-15-8-7-14-16(29-20(26)18(14)19(15)28-2)9-17(25)23-12-3-5-13(6-4-12)24-11-21-10-22-24/h3-8,10-11,16H,9H2,1-2H3,(H,23,25).
What are the key properties of 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide?
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide has a molecular weight of 394.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 91640902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).