[1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate

C23H29N5O6S — CID 169437207

IUPAC[1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate
SMILES[2H]C([2H])([2H])C([2H])(OS(=O)(=O)O)C([2H])(n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O)C([2H])([2H])[2H]
InChIInChI=1S/C23H29N5O6S/c1-17(18(2)34-35(30,31)32)28-23(29)27(16-24-28)21-6-4-19(5-7-21)25-12-14-26(15-13-25)20-8-10-22(33-3)11-9-20/h4-11,16-18H,12-15H2,1-3H3,(H,30,31,32)/i1D3,2D3,17D,18D
InChIKeyCUMSICLMMAXPEO-QTDKDROASA-N
MW511.63 g/mol
LogP2.14
Rot. Bonds10

About [1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate

[1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate (PubChem CID 169437207) has the molecular formula C23H29N5O6S and a molecular weight of 511.63 g/mol. Its IUPAC name is [1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate
PubChem CID169437207
Molecular FormulaC23H29N5O6S
Molecular Weight511.63 g/mol
Exact Mass511.23
IUPAC Name[1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate
SMILES[2H]C([2H])([2H])C([2H])(OS(=O)(=O)O)C([2H])(n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O)C([2H])([2H])[2H]
InChIInChI=1S/C23H29N5O6S/c1-17(18(2)34-35(30,31)32)28-23(29)27(16-24-28)21-6-4-19(5-7-21)25-12-14-26(15-13-25)20-8-10-22(33-3)11-9-20/h4-11,16-18H,12-15H2,1-3H3,(H,30,31,32)/i1D3,2D3,17D,18D
InChIKeyCUMSICLMMAXPEO-QTDKDROASA-N
XLogP2.14
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2S,3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] methanesulfonate
CID 57318552
2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 142647831
[(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate
CID 59910893
2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 70156462
2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 57002993
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one
CID 143249504
methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate
CID 18510491
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole
CID 145098571
4-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-one
CID 101148539
2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 129011657
bis(4-(4-methoxyphenyl)piperazine-1-carboximidamide);sulfuric acid
CID 71755493
3-ethyl-4-hydroxy-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]imidazol-2-one
CID 54561697

Frequently Asked Questions

What is the IUPAC name of [1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate?
The IUPAC name of [1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate (CID 169437207) is [1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate.
What is the SMILES notation for [1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate?
The canonical SMILES for [1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate is [2H]C([2H])([2H])C([2H])(OS(=O)(=O)O)C([2H])(n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O)C([2H])([2H])[2H].
What is the InChIKey of [1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate?
The InChIKey is CUMSICLMMAXPEO-QTDKDROASA-N. The full InChI is InChI=1S/C23H29N5O6S/c1-17(18(2)34-35(30,31)32)28-23(29)27(16-24-28)21-6-4-19(5-7-21)25-12-14-26(15-13-25)20-8-10-22(33-3)11-9-20/h4-11,16-18H,12-15H2,1-3H3,(H,30,31,32)/i1D3,2D3,17D,18D.
What are the key properties of [1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate?
[1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate has a molecular weight of 511.63 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate is sourced from PubChem (CID 169437207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).