2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione

C27H22N4O3 — CID 118713709

IUPAC2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione
SMILESCOc1cccc(N(Cc2cn(Cc3ccccc3)nn2)C2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C27H22N4O3/c1-34-22-11-7-10-21(14-22)31(25-15-26(32)23-12-5-6-13-24(23)27(25)33)18-20-17-30(29-28-20)16-19-8-3-2-4-9-19/h2-15,17H,16,18H2,1H3
InChIKeyWDCGYXFQQMTPBL-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.30
Rot. Bonds7

About 2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione

2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione (PubChem CID 118713709) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione
PubChem CID118713709
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione
SMILESCOc1cccc(N(Cc2cn(Cc3ccccc3)nn2)C2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C27H22N4O3/c1-34-22-11-7-10-21(14-22)31(25-15-26(32)23-12-5-6-13-24(23)27(25)33)18-20-17-30(29-28-20)16-19-8-3-2-4-9-19/h2-15,17H,16,18H2,1H3
InChIKeyWDCGYXFQQMTPBL-UHFFFAOYSA-N
XLogP4.30
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-3-methoxyanilino]naphthalene-1,4-dione?
The IUPAC name of 2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione (CID 118713709) is 2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione?
The canonical SMILES for 2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione is COc1cccc(N(Cc2cn(Cc3ccccc3)nn2)C2=CC(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione?
The InChIKey is WDCGYXFQQMTPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-34-22-11-7-10-21(14-22)31(25-15-26(32)23-12-5-6-13-24(23)27(25)33)18-20-17-30(29-28-20)16-19-8-3-2-4-9-19/h2-15,17H,16,18H2,1H3.
What are the key properties of 2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione?
2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione has a molecular weight of 450.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(1-benzyltriazol-4-yl)methyl]-3-methoxyanilino]naphthalene-1,4-dione is sourced from PubChem (CID 118713709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).