1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone

C26H22N4O4 — CID 46263894

IUPAC1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone
SMILESCOc1ccccc1CNc1nc(-c2ccco2)nn1C(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C26H22N4O4/c1-32-22-10-5-4-9-20(22)16-27-26-28-25(23-11-6-14-33-23)29-30(26)24(31)17-34-21-13-12-18-7-2-3-8-19(18)15-21/h2-15H,16-17H2,1H3,(H,27,28,29)
InChIKeyCCORDSOOPXMIPJ-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.03
Rot. Bonds8

About 1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone

1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone (PubChem CID 46263894) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone
PubChem CID46263894
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone
SMILESCOc1ccccc1CNc1nc(-c2ccco2)nn1C(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C26H22N4O4/c1-32-22-10-5-4-9-20(22)16-27-26-28-25(23-11-6-14-33-23)29-30(26)24(31)17-34-21-13-12-18-7-2-3-8-19(18)15-21/h2-15H,16-17H2,1H3,(H,27,28,29)
InChIKeyCCORDSOOPXMIPJ-UHFFFAOYSA-N
XLogP5.03
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone?
The IUPAC name of 1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone (CID 46263894) is 1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone?
The canonical SMILES for 1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone is COc1ccccc1CNc1nc(-c2ccco2)nn1C(=O)COc1ccc2ccccc2c1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone?
The InChIKey is CCORDSOOPXMIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-32-22-10-5-4-9-20(22)16-27-26-28-25(23-11-6-14-33-23)29-30(26)24(31)17-34-21-13-12-18-7-2-3-8-19(18)15-21/h2-15H,16-17H2,1H3,(H,27,28,29).
What are the key properties of 1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone?
1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone has a molecular weight of 454.49 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone is sourced from PubChem (CID 46263894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).