2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one

C24H28N6O4 — CID 155809416

IUPAC2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2ncn(CCCCCCn3cnn(-c4ccc(OC)cc4)c3=O)c2=O)cc1
InChIInChI=1S/C24H28N6O4/c1-33-21-11-7-19(8-12-21)29-23(31)27(17-25-29)15-5-3-4-6-16-28-18-26-30(24(28)32)20-9-13-22(34-2)14-10-20/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyFYEPWJQILDZRCP-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.66
Rot. Bonds11

About 2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one

2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one (PubChem CID 155809416) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one
PubChem CID155809416
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2ncn(CCCCCCn3cnn(-c4ccc(OC)cc4)c3=O)c2=O)cc1
InChIInChI=1S/C24H28N6O4/c1-33-21-11-7-19(8-12-21)29-23(31)27(17-25-29)15-5-3-4-6-16-28-18-26-30(24(28)32)20-9-13-22(34-2)14-10-20/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyFYEPWJQILDZRCP-UHFFFAOYSA-N
XLogP2.66
TPSA98.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-one
CID 101148539
1-(4-methoxyphenyl)-4-methyltetrazol-5-one
CID 139194376
6-chloro-2-(4-methoxyphenyl)pyridazin-3-one
CID 824695
4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 23661283
4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one
CID 172552695
4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 3682674
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one
CID 164623312
N-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
CID 46383831
2-[2-(4-methoxyphenyl)pyrazol-3-yl]acetamide
CID 67052553
5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999549
5-chloro-4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
CID 50904469

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one (CID 155809416) is 2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one is COc1ccc(-n2ncn(CCCCCCn3cnn(-c4ccc(OC)cc4)c3=O)c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one?
The InChIKey is FYEPWJQILDZRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-33-21-11-7-19(8-12-21)29-23(31)27(17-25-29)15-5-3-4-6-16-28-18-26-30(24(28)32)20-9-13-22(34-2)14-10-20/h7-14,17-18H,3-6,15-16H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one has a molecular weight of 464.53 g/mol, XLogP of 2.66, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 155809416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).