3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide

C26H24ClN5O4 — CID 135868628

About 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide

3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 135868628) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 135868628
• Molecular Formula: C26H24ClN5O4
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.15
• IUPAC Name: 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide
• SMILES: COc1cc(-c2nnc(CCC(=O)NCc3ccncc3)c(=O)[nH]2)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C26H24ClN5O4/c1-35-23-14-19(5-7-22(23)36-16-18-3-2-4-20(27)13-18)25-30-26(34)21(31-32-25)6-8-24(33)29-15-17-9-11-28-12-10-17/h2-5,7,9-14H,6,8,15-16H2,1H3,(H,29,33)(H,30,32,34)
• InChIKey: GAXXTXYGHFCXGV-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide?

The IUPAC name of 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide (CID 135868628) is 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide.

What is the SMILES notation for 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide?

The canonical SMILES for 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide is COc1cc(-c2nnc(CCC(=O)NCc3ccncc3)c(=O)[nH]2)ccc1OCc1cccc(Cl)c1.

What is the InChIKey of 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide?

The InChIKey is GAXXTXYGHFCXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c1-35-23-14-19(5-7-22(23)36-16-18-3-2-4-20(27)13-18)25-30-26(34)21(31-32-25)6-8-24(33)29-15-17-9-11-28-12-10-17/h2-5,7,9-14H,6,8,15-16H2,1H3,(H,29,33)(H,30,32,34).

What are the key properties of 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide?

3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 505.96 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 135868628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).