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

C18H17ClFN5O2S — CID 16542810

IUPAC2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESNn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFN5O2S/c19-13-7-5-12(6-8-13)9-22-17(26)11-28-18-24-23-16(25(18)21)10-27-15-4-2-1-3-14(15)20/h1-8H,9-11,21H2,(H,22,26)
InChIKeyLKGRYMDCJZBITO-UHFFFAOYSA-N
MW421.89 g/mol
LogP2.77
Rot. Bonds8

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

2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 16542810) has the molecular formula C18H17ClFN5O2S and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID16542810
Molecular FormulaC18H17ClFN5O2S
Molecular Weight421.89 g/mol
Exact Mass421.08
IUPAC Name2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESNn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFN5O2S/c19-13-7-5-12(6-8-13)9-22-17(26)11-28-18-24-23-16(25(18)21)10-27-15-4-2-1-3-14(15)20/h1-8H,9-11,21H2,(H,22,26)
InChIKeyLKGRYMDCJZBITO-UHFFFAOYSA-N
XLogP2.77
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (CID 16542810) is 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is Nn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is LKGRYMDCJZBITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2S/c19-13-7-5-12(6-8-13)9-22-17(26)11-28-18-24-23-16(25(18)21)10-27-15-4-2-1-3-14(15)20/h1-8H,9-11,21H2,(H,22,26).
What are the key properties of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 421.89 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 16542810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).