N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide

C34H36N6O3S — CID 164614710

IUPACN-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C34H36N6O3S/c1-39-30(23-29-27-15-10-11-16-28(27)33(43)40(2)38-29)36-37-34(39)44-22-12-5-3-4-9-17-31(41)35-26-20-18-25(19-21-26)32(42)24-13-7-6-8-14-24/h6-8,10-11,13-16,18-21H,3-5,9,12,17,22-23H2,1-2H3,(H,35,41)
InChIKeyJDWUULUXEHZPNW-UHFFFAOYSA-N
MW608.77 g/mol
LogP5.96
Rot. Bonds14

About N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide

N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide (PubChem CID 164614710) has the molecular formula C34H36N6O3S and a molecular weight of 608.77 g/mol. Its IUPAC name is N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide.

Molecular Properties

Compound NameN-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
PubChem CID164614710
Molecular FormulaC34H36N6O3S
Molecular Weight608.77 g/mol
Exact Mass608.26
IUPAC NameN-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C34H36N6O3S/c1-39-30(23-29-27-15-10-11-16-28(27)33(43)40(2)38-29)36-37-34(39)44-22-12-5-3-4-9-17-31(41)35-26-20-18-25(19-21-26)32(42)24-13-7-6-8-14-24/h6-8,10-11,13-16,18-21H,3-5,9,12,17,22-23H2,1-2H3,(H,35,41)
InChIKeyJDWUULUXEHZPNW-UHFFFAOYSA-N
XLogP5.96
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The IUPAC name of N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide (CID 164614710) is N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide.
What is the SMILES notation for N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The canonical SMILES for N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide is Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The InChIKey is JDWUULUXEHZPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O3S/c1-39-30(23-29-27-15-10-11-16-28(27)33(43)40(2)38-29)36-37-34(39)44-22-12-5-3-4-9-17-31(41)35-26-20-18-25(19-21-26)32(42)24-13-7-6-8-14-24/h6-8,10-11,13-16,18-21H,3-5,9,12,17,22-23H2,1-2H3,(H,35,41).
What are the key properties of N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide has a molecular weight of 608.77 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide is sourced from PubChem (CID 164614710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).