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

C22H19N3O5 — CID 52940821

IUPAC[2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-n3cncn3)ccc2-c2ccco2)cc(OC)c1OC
InChIInChI=1S/C22H19N3O5/c1-27-19-9-14(10-20(28-2)22(19)29-3)21(26)17-11-15(25-13-23-12-24-25)6-7-16(17)18-5-4-8-30-18/h4-13H,1-3H3
InChIKeyVGWVJEGUIVTPHQ-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.78
Rot. Bonds7

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

[2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 52940821) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID52940821
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name[2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-n3cncn3)ccc2-c2ccco2)cc(OC)c1OC
InChIInChI=1S/C22H19N3O5/c1-27-19-9-14(10-20(28-2)22(19)29-3)21(26)17-11-15(25-13-23-12-24-25)6-7-16(17)18-5-4-8-30-18/h4-13H,1-3H3
InChIKeyVGWVJEGUIVTPHQ-UHFFFAOYSA-N
XLogP3.78
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 52940821) is [2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cc(-n3cncn3)ccc2-c2ccco2)cc(OC)c1OC.
What is the InChIKey of [2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is VGWVJEGUIVTPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-27-19-9-14(10-20(28-2)22(19)29-3)21(26)17-11-15(25-13-23-12-24-25)6-7-16(17)18-5-4-8-30-18/h4-13H,1-3H3.
What are the key properties of [2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 405.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 52940821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).