4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C22H22N4O3 — CID 42835967

About 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42835967) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 42835967
• Molecular Formula: C22H22N4O3
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.17
• IUPAC Name: 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: Cc1cccc(-n2nc(C(=O)NCC3CC3)c(=O)n(Cc3ccccc3)c2=O)c1
• InChI: InChI=1S/C22H22N4O3/c1-15-6-5-9-18(12-15)26-22(29)25(14-17-7-3-2-4-8-17)21(28)19(24-26)20(27)23-13-16-10-11-16/h2-9,12,16H,10-11,13-14H2,1H3,(H,23,27)
• InChIKey: KTICMMYPHZSSGZ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42835967) is 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1cccc(-n2nc(C(=O)NCC3CC3)c(=O)n(Cc3ccccc3)c2=O)c1.

What is the InChIKey of 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is KTICMMYPHZSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-6-5-9-18(12-15)26-22(29)25(14-17-7-3-2-4-8-17)21(28)19(24-26)20(27)23-13-16-10-11-16/h2-9,12,16H,10-11,13-14H2,1H3,(H,23,27).

What are the key properties of 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42835967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).