7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C30H36N6O4S2 — CID 135769829

About 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135769829) has the molecular formula C30H36N6O4S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 135769829
• Molecular Formula: C30H36N6O4S2
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.22
• IUPAC Name: 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3SC)CC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C30H36N6O4S2/c1-4-40-25-14-13-22(42(38,39)35-17-15-34(16-18-35)24-11-7-8-12-26(24)41-3)19-23(25)28-32-30(37)27-20(2)31-29(36(27)33-28)21-9-5-6-10-21/h7-8,11-14,19,21H,4-6,9-10,15-18H2,1-3H3,(H,32,33,37)
• InChIKey: FVIPOOQIECLWKR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135769829) is 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3SC)CC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.

What is the InChIKey of 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is FVIPOOQIECLWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4S2/c1-4-40-25-14-13-22(42(38,39)35-17-15-34(16-18-35)24-11-7-8-12-26(24)41-3)19-23(25)28-32-30(37)27-20(2)31-29(36(27)33-28)21-9-5-6-10-21/h7-8,11-14,19,21H,4-6,9-10,15-18H2,1-3H3,(H,32,33,37).

What are the key properties of 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 608.79 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135769829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).