2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C25H26BrN5O5 — CID 91373028

About 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 91373028) has the molecular formula C25H26BrN5O5 and a molecular weight of 556.42 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 91373028
• Molecular Formula: C25H26BrN5O5
• Molecular Weight: 556.42 g/mol
• Exact Mass: 555.11
• IUPAC Name: 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: COc1ccc(Oc2c(C)cc(-n3nc(C(=O)NCCCCCC#N)c(=O)[nH]c3=O)cc2C)cc1Br
• InChI: InChI=1S/C25H26BrN5O5/c1-15-12-17(13-16(2)22(15)36-18-8-9-20(35-3)19(26)14-18)31-25(34)29-24(33)21(30-31)23(32)28-11-7-5-4-6-10-27/h8-9,12-14H,4-7,11H2,1-3H3,(H,28,32)(H,29,33,34)
• InChIKey: XSDSUFIWHHLHSY-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 139.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 91373028) is 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is COc1ccc(Oc2c(C)cc(-n3nc(C(=O)NCCCCCC#N)c(=O)[nH]c3=O)cc2C)cc1Br.

What is the InChIKey of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is XSDSUFIWHHLHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O5/c1-15-12-17(13-16(2)22(15)36-18-8-9-20(35-3)19(26)14-18)31-25(34)29-24(33)21(30-31)23(32)28-11-7-5-4-6-10-27/h8-9,12-14H,4-7,11H2,1-3H3,(H,28,32)(H,29,33,34).

What are the key properties of 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 556.42 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(5-cyanopentyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 91373028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).