2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one

C30H26N8O4 — CID 177427445

IUPAC2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCC(=O)n1nc(-c2ccc(C)cc2)n(/N=C/c2ccc(/C=N/n3c(-c4ccc(C)cc4)nn(C(C)=O)c3=O)cc2)c1=O
InChIInChI=1S/C30H26N8O4/c1-19-5-13-25(14-6-19)27-33-35(21(3)39)29(41)37(27)31-17-23-9-11-24(12-10-23)18-32-38-28(26-15-7-20(2)8-16-26)34-36(22(4)40)30(38)42/h5-18H,1-4H3/b31-17+,32-18+
InChIKeyZRBQDCBQYDDGJU-LTTYKRRRSA-N
MW562.59 g/mol
LogP3.44
Rot. Bonds6

About 2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one

2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 177427445) has the molecular formula C30H26N8O4 and a molecular weight of 562.59 g/mol. Its IUPAC name is 2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one
PubChem CID177427445
Molecular FormulaC30H26N8O4
Molecular Weight562.59 g/mol
Exact Mass562.21
IUPAC Name2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCC(=O)n1nc(-c2ccc(C)cc2)n(/N=C/c2ccc(/C=N/n3c(-c4ccc(C)cc4)nn(C(C)=O)c3=O)cc2)c1=O
InChIInChI=1S/C30H26N8O4/c1-19-5-13-25(14-6-19)27-33-35(21(3)39)29(41)37(27)31-17-23-9-11-24(12-10-23)18-32-38-28(26-15-7-20(2)8-16-26)34-36(22(4)40)30(38)42/h5-18H,1-4H3/b31-17+,32-18+
InChIKeyZRBQDCBQYDDGJU-LTTYKRRRSA-N
XLogP3.44
TPSA138.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one (CID 177427445) is 2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one is CC(=O)n1nc(-c2ccc(C)cc2)n(/N=C/c2ccc(/C=N/n3c(-c4ccc(C)cc4)nn(C(C)=O)c3=O)cc2)c1=O.
What is the InChIKey of 2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one?
The InChIKey is ZRBQDCBQYDDGJU-LTTYKRRRSA-N. The full InChI is InChI=1S/C30H26N8O4/c1-19-5-13-25(14-6-19)27-33-35(21(3)39)29(41)37(27)31-17-23-9-11-24(12-10-23)18-32-38-28(26-15-7-20(2)8-16-26)34-36(22(4)40)30(38)42/h5-18H,1-4H3/b31-17+,32-18+.
What are the key properties of 2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one?
2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one has a molecular weight of 562.59 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 177427445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).