2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione

C29H17ClN4O4 — CID 118713717

IUPAC2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione
SMILESO=C1C=C(N(Cc2cn(C3=CC(=O)c4ccccc4C3=O)nn2)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C29H17ClN4O4/c30-17-9-11-19(12-10-17)33(24-13-26(35)20-5-1-3-7-22(20)28(24)37)15-18-16-34(32-31-18)25-14-27(36)21-6-2-4-8-23(21)29(25)38/h1-14,16H,15H2
InChIKeyCVKRCZMRLKFRNU-UHFFFAOYSA-N
MW520.93 g/mol
LogP4.82
Rot. Bonds5

About 2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione

2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione (PubChem CID 118713717) has the molecular formula C29H17ClN4O4 and a molecular weight of 520.93 g/mol. Its IUPAC name is 2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione
PubChem CID118713717
Molecular FormulaC29H17ClN4O4
Molecular Weight520.93 g/mol
Exact Mass520.09
IUPAC Name2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione
SMILESO=C1C=C(N(Cc2cn(C3=CC(=O)c4ccccc4C3=O)nn2)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C29H17ClN4O4/c30-17-9-11-19(12-10-17)33(24-13-26(35)20-5-1-3-7-22(20)28(24)37)15-18-16-34(32-31-18)25-14-27(36)21-6-2-4-8-23(21)29(25)38/h1-14,16H,15H2
InChIKeyCVKRCZMRLKFRNU-UHFFFAOYSA-N
XLogP4.82
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.93
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione?
The IUPAC name of 2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione (CID 118713717) is 2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione is O=C1C=C(N(Cc2cn(C3=CC(=O)c4ccccc4C3=O)nn2)c2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione?
The InChIKey is CVKRCZMRLKFRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClN4O4/c30-17-9-11-19(12-10-17)33(24-13-26(35)20-5-1-3-7-22(20)28(24)37)15-18-16-34(32-31-18)25-14-27(36)21-6-2-4-8-23(21)29(25)38/h1-14,16H,15H2.
What are the key properties of 2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione?
2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione has a molecular weight of 520.93 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione is sourced from PubChem (CID 118713717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).