3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C19H18BrN3O3S — CID 5205783

IUPAC3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(COc2ccc(Br)cc2)n1Cc1ccccc1
InChIInChI=1S/C19H18BrN3O3S/c20-15-6-8-16(9-7-15)26-13-17-21-22-19(27-11-10-18(24)25)23(17)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,24,25)
InChIKeyXHOQMKFMGKIBER-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.23
Rot. Bonds9

About 3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 5205783) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is 3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID5205783
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Name3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(COc2ccc(Br)cc2)n1Cc1ccccc1
InChIInChI=1S/C19H18BrN3O3S/c20-15-6-8-16(9-7-15)26-13-17-21-22-19(27-11-10-18(24)25)23(17)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,24,25)
InChIKeyXHOQMKFMGKIBER-UHFFFAOYSA-N
XLogP4.23
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

3-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1163566
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2984243
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 71823725
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2647965
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 3862730
4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
CID 171667825
2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1153808
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 4100729
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154870

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 5205783) is 3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nnc(COc2ccc(Br)cc2)n1Cc1ccccc1.
What is the InChIKey of 3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is XHOQMKFMGKIBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c20-15-6-8-16(9-7-15)26-13-17-21-22-19(27-11-10-18(24)25)23(17)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,24,25).
What are the key properties of 3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 448.34 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 5205783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).