2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione

C24H17N3O3 — CID 24789335

IUPAC2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
SMILESCOc1ccc(-c2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)cc1
InChIInChI=1S/C24H17N3O3/c1-30-17-9-7-16(8-10-17)22-14-27(26-25-22)13-15-6-11-20-21(12-15)24(29)19-5-3-2-4-18(19)23(20)28/h2-12,14H,13H2,1H3
InChIKeyRRWAWOWLTUOJDG-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.78
Rot. Bonds4

About 2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione

2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione (PubChem CID 24789335) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
PubChem CID24789335
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
SMILESCOc1ccc(-c2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)cc1
InChIInChI=1S/C24H17N3O3/c1-30-17-9-7-16(8-10-17)22-14-27(26-25-22)13-15-6-11-20-21(12-15)24(29)19-5-3-2-4-18(19)23(20)28/h2-12,14H,13H2,1H3
InChIKeyRRWAWOWLTUOJDG-UHFFFAOYSA-N
XLogP3.78
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione?
The IUPAC name of 2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione (CID 24789335) is 2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione is COc1ccc(-c2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione?
The InChIKey is RRWAWOWLTUOJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c1-30-17-9-7-16(8-10-17)22-14-27(26-25-22)13-15-6-11-20-21(12-15)24(29)19-5-3-2-4-18(19)23(20)28/h2-12,14H,13H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione?
2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione has a molecular weight of 395.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione is sourced from PubChem (CID 24789335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).