2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride

C23H33ClN6O4S — CID 135404357

IUPAC2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)nn12.[Cl-]
InChIInChI=1S/C23H32N6O4S.ClH/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H
InChIKeyXCMULUAPJXCOHI-UHFFFAOYSA-N
MW525.08 g/mol
LogP-2.34
Rot. Bonds8

About 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride

2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride (PubChem CID 135404357) has the molecular formula C23H33ClN6O4S and a molecular weight of 525.08 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride
PubChem CID135404357
Molecular FormulaC23H33ClN6O4S
Molecular Weight525.08 g/mol
Exact Mass524.20
IUPAC Name2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)nn12.[Cl-]
InChIInChI=1S/C23H32N6O4S.ClH/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H
InChIKeyXCMULUAPJXCOHI-UHFFFAOYSA-N
XLogP-2.34
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.08
LogP ≤ 5-2.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride with MolForge

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Related Compounds

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Desulfovardenafil
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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride?
The IUPAC name of 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride (CID 135404357) is 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride.
What is the SMILES notation for 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride?
The canonical SMILES for 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)nn12.[Cl-].
What is the InChIKey of 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride?
The InChIKey is XCMULUAPJXCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4S.ClH/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H.
What are the key properties of 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride?
2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride has a molecular weight of 525.08 g/mol, XLogP of -2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one chloride is sourced from PubChem (CID 135404357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).