N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide

C17H20N6O3S — CID 91822805

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 91822805) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
• PubChem CID: 91822805
• Molecular Formula: C17H20N6O3S
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.13
• IUPAC Name: N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
• SMILES: CSCCC(NC(=O)CCc1n[nH]c(=O)[nH]c1=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C17H20N6O3S/c1-27-9-8-12(15-19-10-4-2-3-5-11(10)20-15)18-14(24)7-6-13-16(25)21-17(26)23-22-13/h2-5,12H,6-9H2,1H3,(H,18,24)(H,19,20)(H2,21,23,25,26)
• InChIKey: GEZCOXVMNRVCBC-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 136.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?

The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (CID 91822805) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?

The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is CSCCC(NC(=O)CCc1n[nH]c(=O)[nH]c1=O)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?

The InChIKey is GEZCOXVMNRVCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-27-9-8-12(15-19-10-4-2-3-5-11(10)20-15)18-14(24)7-6-13-16(25)21-17(26)23-22-13/h2-5,12H,6-9H2,1H3,(H,18,24)(H,19,20)(H2,21,23,25,26).

What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 388.45 g/mol, XLogP of 0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 91822805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).