2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione

C26H18Cl2N4O2 — CID 118713711

IUPAC2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione
SMILESO=C1C=C(N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Cl)cc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C26H18Cl2N4O2/c27-18-10-11-23(22(28)12-18)32(24-13-25(33)20-8-4-5-9-21(20)26(24)34)16-19-15-31(30-29-19)14-17-6-2-1-3-7-17/h1-13,15H,14,16H2
InChIKeyRERZQDHECPIBKQ-UHFFFAOYSA-N
MW489.36 g/mol
LogP5.60
Rot. Bonds6

About 2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione

2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione (PubChem CID 118713711) has the molecular formula C26H18Cl2N4O2 and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione
PubChem CID118713711
Molecular FormulaC26H18Cl2N4O2
Molecular Weight489.36 g/mol
Exact Mass488.08
IUPAC Name2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione
SMILESO=C1C=C(N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Cl)cc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C26H18Cl2N4O2/c27-18-10-11-23(22(28)12-18)32(24-13-25(33)20-8-4-5-9-21(20)26(24)34)16-19-15-31(30-29-19)14-17-6-2-1-3-7-17/h1-13,15H,14,16H2
InChIKeyRERZQDHECPIBKQ-UHFFFAOYSA-N
XLogP5.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 55.60
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-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione?
The IUPAC name of 2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione (CID 118713711) is 2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione?
The canonical SMILES for 2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione is O=C1C=C(N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Cl)cc2Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione?
The InChIKey is RERZQDHECPIBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N4O2/c27-18-10-11-23(22(28)12-18)32(24-13-25(33)20-8-4-5-9-21(20)26(24)34)16-19-15-31(30-29-19)14-17-6-2-1-3-7-17/h1-13,15H,14,16H2.
What are the key properties of 2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione?
2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione has a molecular weight of 489.36 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(1-benzyltriazol-4-yl)methyl]-2,4-dichloroanilino]naphthalene-1,4-dione is sourced from PubChem (CID 118713711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).