1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole

C26H23N3O — CID 102327774

IUPAC1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole
SMILESCc1cccc(C)c1OCc1cn(Cc2c3ccccc3cc3ccccc23)nn1
InChIInChI=1S/C26H23N3O/c1-18-8-7-9-19(2)26(18)30-17-22-15-29(28-27-22)16-25-23-12-5-3-10-20(23)14-21-11-4-6-13-24(21)25/h3-15H,16-17H2,1-2H3
InChIKeyGUFVCZFQZFLOGS-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.83
Rot. Bonds5

About 1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole

1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole (PubChem CID 102327774) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole
PubChem CID102327774
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole
SMILESCc1cccc(C)c1OCc1cn(Cc2c3ccccc3cc3ccccc23)nn1
InChIInChI=1S/C26H23N3O/c1-18-8-7-9-19(2)26(18)30-17-22-15-29(28-27-22)16-25-23-12-5-3-10-20(23)14-21-11-4-6-13-24(21)25/h3-15H,16-17H2,1-2H3
InChIKeyGUFVCZFQZFLOGS-UHFFFAOYSA-N
XLogP5.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole
CID 102367146
(Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one
CID 139251402
1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole
CID 50999013
[3-[[1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazol-4-yl]methoxy]phenyl]methanol
CID 167867440
1-methyl-4-(naphthalen-1-yloxymethyl)triazole
CID 102499478
[2-[(1-methyltriazol-4-yl)methoxy]naphthalen-1-yl]methanamine
CID 107041260
3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 107040940
3-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]phenol
CID 166366791
2-[(2,6-dimethylphenoxy)methyl]-6-methoxypyridine
CID 83057705
1-benzyl-4-[(2-bromophenoxy)methyl]triazole
CID 132505108
1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
CID 169095528
4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
CID 62394253

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole?
The IUPAC name of 1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole (CID 102327774) is 1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole?
The canonical SMILES for 1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole is Cc1cccc(C)c1OCc1cn(Cc2c3ccccc3cc3ccccc23)nn1.
What is the InChIKey of 1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole?
The InChIKey is GUFVCZFQZFLOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O/c1-18-8-7-9-19(2)26(18)30-17-22-15-29(28-27-22)16-25-23-12-5-3-10-20(23)14-21-11-4-6-13-24(21)25/h3-15H,16-17H2,1-2H3.
What are the key properties of 1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole?
1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole has a molecular weight of 393.49 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole is sourced from PubChem (CID 102327774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).