N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H28ClFN4O2S — CID 4234445

IUPACN-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClFN4O2S/c1-2-3-4-7-14-30-22(16-32-21-9-6-5-8-20(21)26)28-29-24(30)33-17-23(31)27-15-18-10-12-19(25)13-11-18/h5-6,8-13H,2-4,7,14-17H2,1H3,(H,27,31)
InChIKeyWARXJTJPXVISGE-UHFFFAOYSA-N
MW491.03 g/mol
LogP5.64
Rot. Bonds13

About N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4234445) has the molecular formula C24H28ClFN4O2S and a molecular weight of 491.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4234445
Molecular FormulaC24H28ClFN4O2S
Molecular Weight491.03 g/mol
Exact Mass490.16
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClFN4O2S/c1-2-3-4-7-14-30-22(16-32-21-9-6-5-8-20(21)26)28-29-24(30)33-17-23(31)27-15-18-10-12-19(25)13-11-18/h5-6,8-13H,2-4,7,14-17H2,1H3,(H,27,31)
InChIKeyWARXJTJPXVISGE-UHFFFAOYSA-N
XLogP5.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 55.64
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4234445) is N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WARXJTJPXVISGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O2S/c1-2-3-4-7-14-30-22(16-32-21-9-6-5-8-20(21)26)28-29-24(30)33-17-23(31)27-15-18-10-12-19(25)13-11-18/h5-6,8-13H,2-4,7,14-17H2,1H3,(H,27,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 491.03 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4234445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).