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

C22H26N8O4 — CID 15471526

IUPAC2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one
SMILESCCCc1nn(C(C)=O)c(=O)n1/N=C/c1ccc(/C=N/n2c(CCC)nn(C(C)=O)c2=O)cc1
InChIInChI=1S/C22H26N8O4/c1-5-7-19-25-27(15(3)31)21(33)29(19)23-13-17-9-11-18(12-10-17)14-24-30-20(8-6-2)26-28(16(4)32)22(30)34/h9-14H,5-8H2,1-4H3/b23-13+,24-14+
InChIKeyQATXAKYXWCGDKN-RNIAWFEPSA-N
MW466.50 g/mol
LogP1.39
Rot. Bonds8

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

2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one (PubChem CID 15471526) has the molecular formula C22H26N8O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one
PubChem CID15471526
Molecular FormulaC22H26N8O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Name2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one
SMILESCCCc1nn(C(C)=O)c(=O)n1/N=C/c1ccc(/C=N/n2c(CCC)nn(C(C)=O)c2=O)cc1
InChIInChI=1S/C22H26N8O4/c1-5-7-19-25-27(15(3)31)21(33)29(19)23-13-17-9-11-18(12-10-17)14-24-30-20(8-6-2)26-28(16(4)32)22(30)34/h9-14H,5-8H2,1-4H3/b23-13+,24-14+
InChIKeyQATXAKYXWCGDKN-RNIAWFEPSA-N
XLogP1.39
TPSA138.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

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
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 112538511
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126325677
4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one
CID 14874901
3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 5468848
3-[(Z)-(4-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 5424130
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328161
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6892212
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873872
2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one
CID 54611520
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one?
The IUPAC name of 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one (CID 15471526) is 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one is CCCc1nn(C(C)=O)c(=O)n1/N=C/c1ccc(/C=N/n2c(CCC)nn(C(C)=O)c2=O)cc1.
What is the InChIKey of 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one?
The InChIKey is QATXAKYXWCGDKN-RNIAWFEPSA-N. The full InChI is InChI=1S/C22H26N8O4/c1-5-7-19-25-27(15(3)31)21(33)29(19)23-13-17-9-11-18(12-10-17)14-24-30-20(8-6-2)26-28(16(4)32)22(30)34/h9-14H,5-8H2,1-4H3/b23-13+,24-14+.
What are the key properties of 2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one?
2-acetyl-4-[(E)-[4-[(E)-(1-acetyl-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one has a molecular weight of 466.50 g/mol, XLogP of 1.39, 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-5-oxo-3-propyl-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 15471526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).