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

C26H19ClN4O2 — CID 118713708

IUPAC2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione
SMILESO=C1C=C(N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C26H19ClN4O2/c27-19-10-12-21(13-11-19)31(24-14-25(32)22-8-4-5-9-23(22)26(24)33)17-20-16-30(29-28-20)15-18-6-2-1-3-7-18/h1-14,16H,15,17H2
InChIKeyMOKHELIWTLKUEK-UHFFFAOYSA-N
MW454.92 g/mol
LogP4.95
Rot. Bonds6

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

2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione (PubChem CID 118713708) has the molecular formula C26H19ClN4O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione
PubChem CID118713708
Molecular FormulaC26H19ClN4O2
Molecular Weight454.92 g/mol
Exact Mass454.12
IUPAC Name2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione
SMILESO=C1C=C(N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C26H19ClN4O2/c27-19-10-12-21(13-11-19)31(24-14-25(32)22-8-4-5-9-23(22)26(24)33)17-20-16-30(29-28-20)15-18-6-2-1-3-7-18/h1-14,16H,15,17H2
InChIKeyMOKHELIWTLKUEK-UHFFFAOYSA-N
XLogP4.95
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 54.95
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]-4-chloroanilino]naphthalene-1,4-dione?
The IUPAC name of 2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione (CID 118713708) is 2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione?
The canonical SMILES for 2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione is O=C1C=C(N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione?
The InChIKey is MOKHELIWTLKUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O2/c27-19-10-12-21(13-11-19)31(24-14-25(32)22-8-4-5-9-23(22)26(24)33)17-20-16-30(29-28-20)15-18-6-2-1-3-7-18/h1-14,16H,15,17H2.
What are the key properties of 2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione?
2-[N-[(1-benzyltriazol-4-yl)methyl]-4-chloroanilino]naphthalene-1,4-dione has a molecular weight of 454.92 g/mol, XLogP of 4.95, 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]-4-chloroanilino]naphthalene-1,4-dione is sourced from PubChem (CID 118713708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).