2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol

C23H17N5O2 — CID 174760801

IUPAC2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol
SMILES[H]/N=N/c1ccc(-c2cn(-c3ccc4c(O)c5ccccc5c(O)c4c3C)nn2)cc1
InChIInChI=1S/C23H17N5O2/c1-13-20(28-12-19(26-27-28)14-6-8-15(25-24)9-7-14)11-10-18-21(13)23(30)17-5-3-2-4-16(17)22(18)29/h2-12,24,29-30H,1H3/b25-24+
InChIKeyBSQTZRORVMFUKR-OCOZRVBESA-N
MW395.42 g/mol
LogP5.62
Rot. Bonds3

About 2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol

2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol (PubChem CID 174760801) has the molecular formula C23H17N5O2 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol.

Molecular Properties

Compound Name2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol
PubChem CID174760801
Molecular FormulaC23H17N5O2
Molecular Weight395.42 g/mol
Exact Mass395.14
IUPAC Name2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol
SMILES[H]/N=N/c1ccc(-c2cn(-c3ccc4c(O)c5ccccc5c(O)c4c3C)nn2)cc1
InChIInChI=1S/C23H17N5O2/c1-13-20(28-12-19(26-27-28)14-6-8-15(25-24)9-7-14)11-10-18-21(13)23(30)17-5-3-2-4-16(17)22(18)29/h2-12,24,29-30H,1H3/b25-24+
InChIKeyBSQTZRORVMFUKR-OCOZRVBESA-N
XLogP5.62
TPSA107.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol?
The IUPAC name of 2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol (CID 174760801) is 2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol.
What is the SMILES notation for 2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol?
The canonical SMILES for 2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol is [H]/N=N/c1ccc(-c2cn(-c3ccc4c(O)c5ccccc5c(O)c4c3C)nn2)cc1.
What is the InChIKey of 2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol?
The InChIKey is BSQTZRORVMFUKR-OCOZRVBESA-N. The full InChI is InChI=1S/C23H17N5O2/c1-13-20(28-12-19(26-27-28)14-6-8-15(25-24)9-7-14)11-10-18-21(13)23(30)17-5-3-2-4-16(17)22(18)29/h2-12,24,29-30H,1H3/b25-24+.
What are the key properties of 2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol?
2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol has a molecular weight of 395.42 g/mol, XLogP of 5.62, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-diazenylphenyl)triazol-1-yl]-1-methylanthracene-9,10-diol is sourced from PubChem (CID 174760801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).