N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

C25H30N4O2S — CID 3511775

IUPACN-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCc1ccc(C(=O)CSc2nnc(CCCNC(C)=O)n2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H30N4O2S/c1-5-20-9-11-21(12-10-20)23(31)16-32-25-28-27-24(7-6-14-26-19(4)30)29(25)22-13-8-17(2)18(3)15-22/h8-13,15H,5-7,14,16H2,1-4H3,(H,26,30)
InChIKeyRMIVRFYKAOLRQL-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.49
Rot. Bonds10

About N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 3511775) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID3511775
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC NameN-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCc1ccc(C(=O)CSc2nnc(CCCNC(C)=O)n2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H30N4O2S/c1-5-20-9-11-21(12-10-20)23(31)16-32-25-28-27-24(7-6-14-26-19(4)30)29(25)22-13-8-17(2)18(3)15-22/h8-13,15H,5-7,14,16H2,1-4H3,(H,26,30)
InChIKeyRMIVRFYKAOLRQL-UHFFFAOYSA-N
XLogP4.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4106159
N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5153243
N-[2-[4-(3-chloro-4-methoxyphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4107245
N-[3-[4-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5175500
N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5159538
N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 5140249
N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3396382
N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4059047
N-[3-[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058007
N-[3-[4-(4-iodophenyl)-5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5107741
N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 5241066
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4547591

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 3511775) is N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CCc1ccc(C(=O)CSc2nnc(CCCNC(C)=O)n2-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is RMIVRFYKAOLRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-5-20-9-11-21(12-10-20)23(31)16-32-25-28-27-24(7-6-14-26-19(4)30)29(25)22-13-8-17(2)18(3)15-22/h8-13,15H,5-7,14,16H2,1-4H3,(H,26,30).
What are the key properties of N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 450.61 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 3511775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).