2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol

C20H22N6O4S — CID 4910054

IUPAC2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol
SMILESCc1nn2c(-c3ccc(S(=O)(=O)N4CCN(CCO)CC4)o3)nnc2c2ccccc12
InChIInChI=1S/C20H22N6O4S/c1-14-15-4-2-3-5-16(15)19-21-22-20(26(19)23-14)17-6-7-18(30-17)31(28,29)25-10-8-24(9-11-25)12-13-27/h2-7,27H,8-13H2,1H3
InChIKeyQQRKYPCZULOWAF-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.14
Rot. Bonds5

About 2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol

2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol (PubChem CID 4910054) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol
PubChem CID4910054
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol
SMILESCc1nn2c(-c3ccc(S(=O)(=O)N4CCN(CCO)CC4)o3)nnc2c2ccccc12
InChIInChI=1S/C20H22N6O4S/c1-14-15-4-2-3-5-16(15)19-21-22-20(26(19)23-14)17-6-7-18(30-17)31(28,29)25-10-8-24(9-11-25)12-13-27/h2-7,27H,8-13H2,1H3
InChIKeyQQRKYPCZULOWAF-UHFFFAOYSA-N
XLogP1.14
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol (CID 4910054) is 2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol is Cc1nn2c(-c3ccc(S(=O)(=O)N4CCN(CCO)CC4)o3)nnc2c2ccccc12.
What is the InChIKey of 2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol?
The InChIKey is QQRKYPCZULOWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-14-15-4-2-3-5-16(15)19-21-22-20(26(19)23-14)17-6-7-18(30-17)31(28,29)25-10-8-24(9-11-25)12-13-27/h2-7,27H,8-13H2,1H3.
What are the key properties of 2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol?
2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol has a molecular weight of 442.50 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)furan-2-yl]sulfonylpiperazin-1-yl]ethanol is sourced from PubChem (CID 4910054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).