N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H27FN4OS2 — CID 126369077

IUPACN-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC
InChIInChI=1S/C24H27FN4OS2/c1-4-13-29-21(15-31-14-18-9-11-20(25)12-10-18)27-28-24(29)32-16-22(30)26-23-17(3)7-6-8-19(23)5-2/h4,6-12H,1,5,13-16H2,2-3H3,(H,26,30)
InChIKeyWASPQPVWQNUBLW-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.64
Rot. Bonds11

About N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126369077) has the molecular formula C24H27FN4OS2 and a molecular weight of 470.64 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126369077
Molecular FormulaC24H27FN4OS2
Molecular Weight470.64 g/mol
Exact Mass470.16
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC
InChIInChI=1S/C24H27FN4OS2/c1-4-13-29-21(15-31-14-18-9-11-20(25)12-10-18)27-28-24(29)32-16-22(30)26-23-17(3)7-6-8-19(23)5-2/h4,6-12H,1,5,13-16H2,2-3H3,(H,26,30)
InChIKeyWASPQPVWQNUBLW-UHFFFAOYSA-N
XLogP5.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126364515
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 126366945
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365217
2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126369183
N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365785
N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366987
N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3302207
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 126363464
N-(2-ethyl-6-methylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 28631186
N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126371403
N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303047
2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 126364357

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126369077) is N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WASPQPVWQNUBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4OS2/c1-4-13-29-21(15-31-14-18-9-11-20(25)12-10-18)27-28-24(29)32-16-22(30)26-23-17(3)7-6-8-19(23)5-2/h4,6-12H,1,5,13-16H2,2-3H3,(H,26,30).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 470.64 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126369077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).