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

C19H18ClN3O3S — CID 3170248

IUPAC2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H18ClN3O3S/c1-13(18(24)25)27-19-22-21-17(12-26-16-9-7-15(20)8-10-16)23(19)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,24,25)
InChIKeyXVCCBXLXKSCJRO-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.12
Rot. Bonds8

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

2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 3170248) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID3170248
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H18ClN3O3S/c1-13(18(24)25)27-19-22-21-17(12-26-16-9-7-15(20)8-10-16)23(19)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,24,25)
InChIKeyXVCCBXLXKSCJRO-UHFFFAOYSA-N
XLogP4.12
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(4-Chloro-3-methyl-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid
CID 3168527
4-[[5-[(4-Chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 665098
2-((5-((4-ethylphenoxy)methyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl)sulfanyl)cyclopentan-1-one
CID 24242759
{[4-benzyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 2219933
({4-allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetic acid
CID 2239735
2-({4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)propanoic acid
CID 2917898
2-{5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazol-3-ylthio}propanoic acid
CID 3168539
2-[[4-Benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3170242
4-[({5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzonitrile
CID 666462
2-[5-(4-Chloro-3-methyl-phenoxymethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 647076
[4-(3-Chloro-phenyl)-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 3168187
2-[[4-Benzyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3170245

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 3170248) is 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CC(Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is XVCCBXLXKSCJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-13(18(24)25)27-19-22-21-17(12-26-16-9-7-15(20)8-10-16)23(19)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,24,25).
What are the key properties of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 403.89 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3170248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).