N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide

C25H26Cl2N6O2S — CID 118540643

IUPACN-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H26Cl2N6O2S/c1-32-22(15-21-17-8-5-6-9-18(17)24(35)33(2)31-21)29-30-25(32)36-13-7-3-4-10-23(34)28-20-12-11-16(26)14-19(20)27/h5-6,8-9,11-12,14H,3-4,7,10,13,15H2,1-2H3,(H,28,34)
InChIKeyPQBKOSMLMFOQNI-UHFFFAOYSA-N
MW545.50 g/mol
LogP5.25
Rot. Bonds10

About N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide

N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide (PubChem CID 118540643) has the molecular formula C25H26Cl2N6O2S and a molecular weight of 545.50 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide
PubChem CID118540643
Molecular FormulaC25H26Cl2N6O2S
Molecular Weight545.50 g/mol
Exact Mass544.12
IUPAC NameN-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H26Cl2N6O2S/c1-32-22(15-21-17-8-5-6-9-18(17)24(35)33(2)31-21)29-30-25(32)36-13-7-3-4-10-23(34)28-20-12-11-16(26)14-19(20)27/h5-6,8-9,11-12,14H,3-4,7,10,13,15H2,1-2H3,(H,28,34)
InChIKeyPQBKOSMLMFOQNI-UHFFFAOYSA-N
XLogP5.25
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide?
The IUPAC name of N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide (CID 118540643) is N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide is Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide?
The InChIKey is PQBKOSMLMFOQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O2S/c1-32-22(15-21-17-8-5-6-9-18(17)24(35)33(2)31-21)29-30-25(32)36-13-7-3-4-10-23(34)28-20-12-11-16(26)14-19(20)27/h5-6,8-9,11-12,14H,3-4,7,10,13,15H2,1-2H3,(H,28,34).
What are the key properties of N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide?
N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide has a molecular weight of 545.50 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-6-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]hexanamide is sourced from PubChem (CID 118540643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).