N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

C21H24N4O2S — CID 55604520

IUPACN-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCCCOc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H24N4O2S/c1-15-8-9-20(12-16(15)2)27-10-5-11-28-21-24-22-14-25(21)19-7-4-6-18(13-19)23-17(3)26/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,23,26)
InChIKeyKFGROKXUPVPKDT-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.40
Rot. Bonds8

About N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 55604520) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID55604520
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCCCOc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H24N4O2S/c1-15-8-9-20(12-16(15)2)27-10-5-11-28-21-24-22-14-25(21)19-7-4-6-18(13-19)23-17(3)26/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,23,26)
InChIKeyKFGROKXUPVPKDT-UHFFFAOYSA-N
XLogP4.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.40
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-[3-[3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46574273
N-[3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003601
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole
CID 55391537
N-(3-acetamido-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55746745
N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 99191690
N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003618
3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 51326113
N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46574438
5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 134039951
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 55488418
N-[2-(3-methylphenoxy)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40738965

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 55604520) is N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2cnnc2SCCCOc2ccc(C)c(C)c2)c1.
What is the InChIKey of N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is KFGROKXUPVPKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-15-8-9-20(12-16(15)2)27-10-5-11-28-21-24-22-14-25(21)19-7-4-6-18(13-19)23-17(3)26/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,23,26).
What are the key properties of N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 55604520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).