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

C30H26N8O4 — CID 15471527

IUPAC2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-3-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one
SMILESCC(=O)n1nc(Cc2ccccc2)n(/N=C/c2ccc(/C=N/n3c(Cc4ccccc4)nn(C(C)=O)c3=O)cc2)c1=O
InChIInChI=1S/C30H26N8O4/c1-21(39)35-29(41)37(27(33-35)17-23-9-5-3-6-10-23)31-19-25-13-15-26(16-14-25)20-32-38-28(18-24-11-7-4-8-12-24)34-36(22(2)40)30(38)42/h3-16,19-20H,17-18H2,1-2H3/b31-19+,32-20+
InChIKeySKOLCIHNKYWYGL-GKTLAHRSSA-N
MW562.59 g/mol
LogP2.67
Rot. Bonds8

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

2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-3-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one (PubChem CID 15471527) 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-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-3-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one
PubChem CID15471527
Molecular FormulaC30H26N8O4
Molecular Weight562.59 g/mol
Exact Mass562.21
IUPAC Name2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-3-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one
SMILESCC(=O)n1nc(Cc2ccccc2)n(/N=C/c2ccc(/C=N/n3c(Cc4ccccc4)nn(C(C)=O)c3=O)cc2)c1=O
InChIInChI=1S/C30H26N8O4/c1-21(39)35-29(41)37(27(33-35)17-23-9-5-3-6-10-23)31-19-25-13-15-26(16-14-25)20-32-38-28(18-24-11-7-4-8-12-24)34-36(22(2)40)30(38)42/h3-16,19-20H,17-18H2,1-2H3/b31-19+,32-20+
InChIKeySKOLCIHNKYWYGL-GKTLAHRSSA-N
XLogP2.67
TPSA138.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 52.67
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-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one?
The IUPAC name of 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-3-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one (CID 15471527) is 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-3-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-3-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-3-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one is CC(=O)n1nc(Cc2ccccc2)n(/N=C/c2ccc(/C=N/n3c(Cc4ccccc4)nn(C(C)=O)c3=O)cc2)c1=O.
What is the InChIKey of 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-3-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one?
The InChIKey is SKOLCIHNKYWYGL-GKTLAHRSSA-N. The full InChI is InChI=1S/C30H26N8O4/c1-21(39)35-29(41)37(27(33-35)17-23-9-5-3-6-10-23)31-19-25-13-15-26(16-14-25)20-32-38-28(18-24-11-7-4-8-12-24)34-36(22(2)40)30(38)42/h3-16,19-20H,17-18H2,1-2H3/b31-19+,32-20+.
What are the key properties of 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-3-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one?
2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-3-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one has a molecular weight of 562.59 g/mol, XLogP of 2.67, 8 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-benzyl-5-oxo-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-benzyl-1,2,4-triazol-3-one is sourced from PubChem (CID 15471527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).