2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H40N6O11S — CID 135749823

IUPAC2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H32N6O4S.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKRRAUGJKMHOFMD-UHFFFAOYSA-N
MW680.74 g/mol
LogP0.82
Rot. Bonds13

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

2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 135749823) has the molecular formula C29H40N6O11S and a molecular weight of 680.74 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID135749823
Molecular FormulaC29H40N6O11S
Molecular Weight680.74 g/mol
Exact Mass680.25
IUPAC Name2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H32N6O4S.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKRRAUGJKMHOFMD-UHFFFAOYSA-N
XLogP0.82
TPSA245.03 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 135749823) is 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KRRAUGJKMHOFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4S.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 680.74 g/mol, XLogP of 0.82, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 135749823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).