2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide

C18H18BrN5O2S — CID 2566726

IUPAC2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
SMILESNn1c(COc2cccc(Br)c2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C18H18BrN5O2S/c19-14-7-4-8-15(9-14)26-11-16-22-23-18(24(16)20)27-12-17(25)21-10-13-5-2-1-3-6-13/h1-9H,10-12,20H2,(H,21,25)
InChIKeyBUMSNWXCGLODTK-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.74
Rot. Bonds8

About 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide

2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide (PubChem CID 2566726) has the molecular formula C18H18BrN5O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
PubChem CID2566726
Molecular FormulaC18H18BrN5O2S
Molecular Weight448.35 g/mol
Exact Mass447.04
IUPAC Name2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
SMILESNn1c(COc2cccc(Br)c2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C18H18BrN5O2S/c19-14-7-4-8-15(9-14)26-11-16-22-23-18(24(16)20)27-12-17(25)21-10-13-5-2-1-3-6-13/h1-9H,10-12,20H2,(H,21,25)
InChIKeyBUMSNWXCGLODTK-UHFFFAOYSA-N
XLogP2.74
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.74
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-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The IUPAC name of 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide (CID 2566726) is 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide is Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The InChIKey is BUMSNWXCGLODTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S/c19-14-7-4-8-15(9-14)26-11-16-22-23-18(24(16)20)27-12-17(25)21-10-13-5-2-1-3-6-13/h1-9H,10-12,20H2,(H,21,25).
What are the key properties of 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide has a molecular weight of 448.35 g/mol, XLogP of 2.74, 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-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide is sourced from PubChem (CID 2566726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).