methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

C19H18BrN3O3S — CID 3168531

IUPACmethyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(COc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C19H18BrN3O3S/c1-13(18(24)25-2)27-19-22-21-17(23(19)15-6-4-3-5-7-15)12-26-16-10-8-14(20)9-11-16/h3-11,13H,12H2,1-2H3
InChIKeyUXWYSJJQAWNEFE-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.26
Rot. Bonds7

About methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 3168531) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID3168531
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Namemethyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(COc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C19H18BrN3O3S/c1-13(18(24)25-2)27-19-22-21-17(23(19)15-6-4-3-5-7-15)12-26-16-10-8-14(20)9-11-16/h3-11,13H,12H2,1-2H3
InChIKeyUXWYSJJQAWNEFE-UHFFFAOYSA-N
XLogP4.26
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 1163882
(2R)-N-carbamoyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2679741
methyl 2-[[5-(2-aminoethyl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23940989
methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 42889399
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1136417
(2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1143799
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
methyl 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23406808
2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3700272
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2984243
(2S)-N-(4-acetylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1136412
methyl (2R)-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207287

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 3168531) is methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(COc2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is UXWYSJJQAWNEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c1-13(18(24)25-2)27-19-22-21-17(23(19)15-6-4-3-5-7-15)12-26-16-10-8-14(20)9-11-16/h3-11,13H,12H2,1-2H3.
What are the key properties of methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 448.34 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 3168531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).