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

C22H19N3O5 — CID 25064106

IUPAC2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(-c2cc(-c3ccco3)ccc2-n2cncn2)c(OC)c1OC
InChIInChI=1S/C22H19N3O5/c1-27-19-10-15(11-26)20(22(29-3)21(19)28-2)16-9-14(18-5-4-8-30-18)6-7-17(16)25-13-23-12-24-25/h4-13H,1-3H3
InChIKeyWTDGYQYTQADMMH-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.03
Rot. Bonds7

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

2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde (PubChem CID 25064106) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde.

Molecular Properties

Compound Name2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde
PubChem CID25064106
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(-c2cc(-c3ccco3)ccc2-n2cncn2)c(OC)c1OC
InChIInChI=1S/C22H19N3O5/c1-27-19-10-15(11-26)20(22(29-3)21(19)28-2)16-9-14(18-5-4-8-30-18)6-7-17(16)25-13-23-12-24-25/h4-13H,1-3H3
InChIKeyWTDGYQYTQADMMH-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
The IUPAC name of 2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde (CID 25064106) is 2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde.
What is the SMILES notation for 2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
The canonical SMILES for 2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde is COc1cc(C=O)c(-c2cc(-c3ccco3)ccc2-n2cncn2)c(OC)c1OC.
What is the InChIKey of 2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
The InChIKey is WTDGYQYTQADMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-27-19-10-15(11-26)20(22(29-3)21(19)28-2)16-9-14(18-5-4-8-30-18)6-7-17(16)25-13-23-12-24-25/h4-13H,1-3H3.
What are the key properties of 2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde has a molecular weight of 405.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde is sourced from PubChem (CID 25064106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).