(2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone

C17H11Cl2N3O3 — CID 666372

IUPAC(2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1Cl)C1(n2cncn2)Oc2ccccc2C1O
InChIInChI=1S/C17H11Cl2N3O3/c18-10-5-6-11(13(19)7-10)15(23)17(22-9-20-8-21-22)16(24)12-3-1-2-4-14(12)25-17/h1-9,16,24H
InChIKeyWJHUOYXIBZLMEM-UHFFFAOYSA-N
MW376.20 g/mol
LogP3.25
Rot. Bonds3

About (2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone

(2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone (PubChem CID 666372) has the molecular formula C17H11Cl2N3O3 and a molecular weight of 376.20 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone
PubChem CID666372
Molecular FormulaC17H11Cl2N3O3
Molecular Weight376.20 g/mol
Exact Mass375.02
IUPAC Name(2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1Cl)C1(n2cncn2)Oc2ccccc2C1O
InChIInChI=1S/C17H11Cl2N3O3/c18-10-5-6-11(13(19)7-10)15(23)17(22-9-20-8-21-22)16(24)12-3-1-2-4-14(12)25-17/h1-9,16,24H
InChIKeyWJHUOYXIBZLMEM-UHFFFAOYSA-N
XLogP3.25
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone (CID 666372) is (2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone is O=C(c1ccc(Cl)cc1Cl)C1(n2cncn2)Oc2ccccc2C1O.
What is the InChIKey of (2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone?
The InChIKey is WJHUOYXIBZLMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3/c18-10-5-6-11(13(19)7-10)15(23)17(22-9-20-8-21-22)16(24)12-3-1-2-4-14(12)25-17/h1-9,16,24H.
What are the key properties of (2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone?
(2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone has a molecular weight of 376.20 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 666372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).