2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C22H16Cl2N4O4 — CID 42836118

About 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42836118) has the molecular formula C22H16Cl2N4O4 and a molecular weight of 471.30 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 42836118
• Molecular Formula: C22H16Cl2N4O4
• Molecular Weight: 471.30 g/mol
• Exact Mass: 470.05
• IUPAC Name: 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: O=C(NCc1ccco1)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2cccc(Cl)c2)c1=O
• InChI: InChI=1S/C22H16Cl2N4O4/c23-15-5-1-4-14(10-15)13-27-21(30)19(20(29)25-12-18-8-3-9-32-18)26-28(22(27)31)17-7-2-6-16(24)11-17/h1-11H,12-13H2,(H,25,29)
• InChIKey: XTRHHCMSZYKWNH-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.30
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42836118) is 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is O=C(NCc1ccco1)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2cccc(Cl)c2)c1=O.

What is the InChIKey of 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is XTRHHCMSZYKWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O4/c23-15-5-1-4-14(10-15)13-27-21(30)19(20(29)25-12-18-8-3-9-32-18)26-28(22(27)31)17-7-2-6-16(24)11-17/h1-11H,12-13H2,(H,25,29).

What are the key properties of 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 471.30 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).