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

C27H30Cl2N6O2S — CID 118540807

IUPACN-(2,4-dichlorophenyl)-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(Cl)cc1Cl
InChIInChI=1S/C27H30Cl2N6O2S/c1-34-24(17-23-19-10-7-8-11-20(19)26(37)35(2)33-23)31-32-27(34)38-15-9-5-3-4-6-12-25(36)30-22-14-13-18(28)16-21(22)29/h7-8,10-11,13-14,16H,3-6,9,12,15,17H2,1-2H3,(H,30,36)
InChIKeyDDNCGNPWKAPRTO-UHFFFAOYSA-N
MW573.55 g/mol
LogP6.03
Rot. Bonds12

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

N-(2,4-dichlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide (PubChem CID 118540807) has the molecular formula C27H30Cl2N6O2S and a molecular weight of 573.55 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
PubChem CID118540807
Molecular FormulaC27H30Cl2N6O2S
Molecular Weight573.55 g/mol
Exact Mass572.15
IUPAC NameN-(2,4-dichlorophenyl)-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(Cl)cc1Cl
InChIInChI=1S/C27H30Cl2N6O2S/c1-34-24(17-23-19-10-7-8-11-20(19)26(37)35(2)33-23)31-32-27(34)38-15-9-5-3-4-6-12-25(36)30-22-14-13-18(28)16-21(22)29/h7-8,10-11,13-14,16H,3-6,9,12,15,17H2,1-2H3,(H,30,36)
InChIKeyDDNCGNPWKAPRTO-UHFFFAOYSA-N
XLogP6.03
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 56.03
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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Related Compounds

N-{4-[3-Butyl-5-(4-chloro-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-2-(1H-tetrazol-5-yl)-benzamide
CID 10053499
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
6-Chloro-2-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-1,4-dihydroquinolin-4-one
CID 16030420
N-(4-iodophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 137632448
N-(4-chlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 137652419
N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 164608756
N-(4-benzoylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 164614710
N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 164618410
N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2821848
N-(2-chloro-4-methylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540615
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
N-(2,4-dichlorophenyl)-4-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 118540677

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The IUPAC name of N-(2,4-dichlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide (CID 118540807) is N-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-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(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The InChIKey is DDNCGNPWKAPRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N6O2S/c1-34-24(17-23-19-10-7-8-11-20(19)26(37)35(2)33-23)31-32-27(34)38-15-9-5-3-4-6-12-25(36)30-22-14-13-18(28)16-21(22)29/h7-8,10-11,13-14,16H,3-6,9,12,15,17H2,1-2H3,(H,30,36).
What are the key properties of N-(2,4-dichlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
N-(2,4-dichlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide has a molecular weight of 573.55 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide is sourced from PubChem (CID 118540807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).