2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione

C72H51N9O9 — CID 158489220

IUPAC2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione
SMILESCn1cc(-c2cccc(OCc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2)nn1.Cn1cc(-c2cccc(OCc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2)nn1.Cn1cc(-c2cccc(OCc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2)nn1
InChIInChI=1S/3C24H17N3O3/c3*1-27-13-22(25-26-27)16-5-4-6-17(12-16)30-14-15-9-10-20-21(11-15)24(29)19-8-3-2-7-18(19)23(20)28/h3*2-13H,14H2,1H3
InChIKeyHIMIBYBPKOGMSJ-UHFFFAOYSA-N
MW1186.25 g/mol
LogP11.51
Rot. Bonds12

About 2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione

2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione (PubChem CID 158489220) has the molecular formula C72H51N9O9 and a molecular weight of 1186.25 g/mol. Its IUPAC name is 2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione
PubChem CID158489220
Molecular FormulaC72H51N9O9
Molecular Weight1186.25 g/mol
Exact Mass1185.38
IUPAC Name2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione
SMILESCn1cc(-c2cccc(OCc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2)nn1.Cn1cc(-c2cccc(OCc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2)nn1.Cn1cc(-c2cccc(OCc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2)nn1
InChIInChI=1S/3C24H17N3O3/c3*1-27-13-22(25-26-27)16-5-4-6-17(12-16)30-14-15-9-10-20-21(11-15)24(29)19-8-3-2-7-18(19)23(20)28/h3*2-13H,14H2,1H3
InChIKeyHIMIBYBPKOGMSJ-UHFFFAOYSA-N
XLogP11.51
TPSA222.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.25
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione
CID 67471932
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
3-(1-methyltriazol-4-yl)aniline
CID 89194018
2-(aminooxymethyl)anthracene-9,10-dione
CID 11402535
4-(3-ethoxyphenyl)-1-[(4-propan-2-ylphenyl)methyl]triazole
CID 166349386
3-(3-methoxyphenyl)indeno[1,2-c]pyridazin-5-one
CID 10469356
2-[(4-oxo-3H-phthalazin-1-yl)oxymethyl]anthracene-9,10-dione
CID 102150809
2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione
CID 138749434
1-methyl-4-[(3-methylphenoxy)methyl]triazole
CID 103866173
(3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155530137
ethane;3-(1-methyltriazol-4-yl)pyridine
CID 159786313
4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one
CID 59290487

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione?
The IUPAC name of 2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione (CID 158489220) is 2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione?
The canonical SMILES for 2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione is Cn1cc(-c2cccc(OCc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2)nn1.Cn1cc(-c2cccc(OCc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2)nn1.Cn1cc(-c2cccc(OCc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2)nn1.
What is the InChIKey of 2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione?
The InChIKey is HIMIBYBPKOGMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H17N3O3/c3*1-27-13-22(25-26-27)16-5-4-6-17(12-16)30-14-15-9-10-20-21(11-15)24(29)19-8-3-2-7-18(19)23(20)28/h3*2-13H,14H2,1H3.
What are the key properties of 2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione?
2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione has a molecular weight of 1186.25 g/mol, XLogP of 11.51, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-methyltriazol-4-yl)phenoxy]methyl]anthracene-9,10-dione is sourced from PubChem (CID 158489220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).