[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone

C21H17N3O5 — CID 25064110

IUPAC[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccco3)ccc2-n2cncn2)cc(OC)c1O
InChIInChI=1S/C21H17N3O5/c1-27-18-9-14(10-19(28-2)21(18)26)20(25)15-8-13(17-4-3-7-29-17)5-6-16(15)24-12-22-11-23-24/h3-12,26H,1-2H3
InChIKeyRVKUKKHGPYBTBE-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.48
Rot. Bonds6

About [5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone

[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone (PubChem CID 25064110) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is [5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
PubChem CID25064110
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccco3)ccc2-n2cncn2)cc(OC)c1O
InChIInChI=1S/C21H17N3O5/c1-27-18-9-14(10-19(28-2)21(18)26)20(25)15-8-13(17-4-3-7-29-17)5-6-16(15)24-12-22-11-23-24/h3-12,26H,1-2H3
InChIKeyRVKUKKHGPYBTBE-UHFFFAOYSA-N
XLogP3.48
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?
The IUPAC name of [5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone (CID 25064110) is [5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone is COc1cc(C(=O)c2cc(-c3ccco3)ccc2-n2cncn2)cc(OC)c1O.
What is the InChIKey of [5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?
The InChIKey is RVKUKKHGPYBTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-27-18-9-14(10-19(28-2)21(18)26)20(25)15-8-13(17-4-3-7-29-17)5-6-16(15)24-12-22-11-23-24/h3-12,26H,1-2H3.
What are the key properties of [5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?
[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone has a molecular weight of 391.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 25064110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).