2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C18H16BrFN4O2S — CID 2117027

IUPAC2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1n[nH]c(COc2ccc(Br)cc2)n1)NCc1ccc(F)cc1
InChIInChI=1S/C18H16BrFN4O2S/c19-13-3-7-15(8-4-13)26-10-16-22-18(24-23-16)27-11-17(25)21-9-12-1-5-14(20)6-2-12/h1-8H,9-11H2,(H,21,25)(H,22,23,24)
InChIKeyNWQWIYBODJHUNR-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.69
Rot. Bonds8

About 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 2117027) has the molecular formula C18H16BrFN4O2S and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID2117027
Molecular FormulaC18H16BrFN4O2S
Molecular Weight451.32 g/mol
Exact Mass450.02
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1n[nH]c(COc2ccc(Br)cc2)n1)NCc1ccc(F)cc1
InChIInChI=1S/C18H16BrFN4O2S/c19-13-3-7-15(8-4-13)26-10-16-22-18(24-23-16)27-11-17(25)21-9-12-1-5-14(20)6-2-12/h1-8H,9-11H2,(H,21,25)(H,22,23,24)
InChIKeyNWQWIYBODJHUNR-UHFFFAOYSA-N
XLogP3.69
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 2117027) is 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSc1n[nH]c(COc2ccc(Br)cc2)n1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is NWQWIYBODJHUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O2S/c19-13-3-7-15(8-4-13)26-10-16-22-18(24-23-16)27-11-17(25)21-9-12-1-5-14(20)6-2-12/h1-8H,9-11H2,(H,21,25)(H,22,23,24).
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 451.32 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 2117027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).