N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide

C26H34N4OS — CID 3448657

IUPACN-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide
SMILESCCCCCCC(=O)NC(C)c1nnc(SCc2cccc(C)c2)n1-c1ccc(C)cc1
InChIInChI=1S/C26H34N4OS/c1-5-6-7-8-12-24(31)27-21(4)25-28-29-26(30(25)23-15-13-19(2)14-16-23)32-18-22-11-9-10-20(3)17-22/h9-11,13-17,21H,5-8,12,18H2,1-4H3,(H,27,31)
InChIKeyAPQPMTZPUVPTCB-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.32
Rot. Bonds11

About N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide

N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide (PubChem CID 3448657) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide.

Molecular Properties

Compound NameN-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide
PubChem CID3448657
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC NameN-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide
SMILESCCCCCCC(=O)NC(C)c1nnc(SCc2cccc(C)c2)n1-c1ccc(C)cc1
InChIInChI=1S/C26H34N4OS/c1-5-6-7-8-12-24(31)27-21(4)25-28-29-26(30(25)23-15-13-19(2)14-16-23)32-18-22-11-9-10-20(3)17-22/h9-11,13-17,21H,5-8,12,18H2,1-4H3,(H,27,31)
InChIKeyAPQPMTZPUVPTCB-UHFFFAOYSA-N
XLogP6.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 7296871
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylacetamide
CID 4270298
4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42745907
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide
CID 3956188
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide
CID 5037964
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide
CID 42745950
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide
CID 42745985
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide
CID 5211378
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 42753347
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide
CID 4222116
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide
CID 5204859
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide
CID 4988846

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide?
The IUPAC name of N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide (CID 3448657) is N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide.
What is the SMILES notation for N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide?
The canonical SMILES for N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide is CCCCCCC(=O)NC(C)c1nnc(SCc2cccc(C)c2)n1-c1ccc(C)cc1.
What is the InChIKey of N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide?
The InChIKey is APQPMTZPUVPTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-5-6-7-8-12-24(31)27-21(4)25-28-29-26(30(25)23-15-13-19(2)14-16-23)32-18-22-11-9-10-20(3)17-22/h9-11,13-17,21H,5-8,12,18H2,1-4H3,(H,27,31).
What are the key properties of N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide?
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide has a molecular weight of 450.65 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide is sourced from PubChem (CID 3448657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).