2-(4-methylphenyl)phenanthro[9,10-d]triazole

C21H15N3 — CID 628091

IUPAC2-(4-methylphenyl)phenanthro[9,10-d]triazole
SMILESCc1ccc(-n2nc3c4ccccc4c4ccccc4c3n2)cc1
InChIInChI=1S/C21H15N3/c1-14-10-12-15(13-11-14)24-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(20)23-24/h2-13H,1H3
InChIKeyOXDRBNNKBXUKDN-UHFFFAOYSA-N
MW309.37 g/mol
LogP5.04
Rot. Bonds1

About 2-(4-methylphenyl)phenanthro[9,10-d]triazole

2-(4-methylphenyl)phenanthro[9,10-d]triazole (PubChem CID 628091) has the molecular formula C21H15N3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)phenanthro[9,10-d]triazole.

Molecular Properties

Compound Name2-(4-methylphenyl)phenanthro[9,10-d]triazole
PubChem CID628091
Molecular FormulaC21H15N3
Molecular Weight309.37 g/mol
Exact Mass309.13
IUPAC Name2-(4-methylphenyl)phenanthro[9,10-d]triazole
SMILESCc1ccc(-n2nc3c4ccccc4c4ccccc4c3n2)cc1
InChIInChI=1S/C21H15N3/c1-14-10-12-15(13-11-14)24-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(20)23-24/h2-13H,1H3
InChIKeyOXDRBNNKBXUKDN-UHFFFAOYSA-N
XLogP5.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.37
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)phenanthro[9,10-d]triazole?
The IUPAC name of 2-(4-methylphenyl)phenanthro[9,10-d]triazole (CID 628091) is 2-(4-methylphenyl)phenanthro[9,10-d]triazole.
What is the SMILES notation for 2-(4-methylphenyl)phenanthro[9,10-d]triazole?
The canonical SMILES for 2-(4-methylphenyl)phenanthro[9,10-d]triazole is Cc1ccc(-n2nc3c4ccccc4c4ccccc4c3n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)phenanthro[9,10-d]triazole?
The InChIKey is OXDRBNNKBXUKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3/c1-14-10-12-15(13-11-14)24-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(20)23-24/h2-13H,1H3.
What are the key properties of 2-(4-methylphenyl)phenanthro[9,10-d]triazole?
2-(4-methylphenyl)phenanthro[9,10-d]triazole has a molecular weight of 309.37 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)phenanthro[9,10-d]triazole is sourced from PubChem (CID 628091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).