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

C20H20ClN3O3S — CID 3170252

IUPAC2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-13-10-16(8-9-17(13)21)27-12-18-22-23-20(28-14(2)19(25)26)24(18)11-15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,25,26)
InChIKeyTXDREKYDZJJOQN-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.43
Rot. Bonds8

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

2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 3170252) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID3170252
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-13-10-16(8-9-17(13)21)27-12-18-22-23-20(28-14(2)19(25)26)24(18)11-15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,25,26)
InChIKeyTXDREKYDZJJOQN-UHFFFAOYSA-N
XLogP4.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 3170252) is 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is Cc1cc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)ccc1Cl.
What is the InChIKey of 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is TXDREKYDZJJOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-13-10-16(8-9-17(13)21)27-12-18-22-23-20(28-14(2)19(25)26)24(18)11-15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 417.92 g/mol, XLogP of 4.43, 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-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3170252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).