2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

C24H20ClN3O2S — CID 3830208

IUPAC2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O2S/c25-20-13-11-19(12-14-20)22(29)17-31-24-27-26-23(16-30-21-9-5-2-6-10-21)28(24)15-18-7-3-1-4-8-18/h1-14H,15-17H2
InChIKeyMZUNWXATXNOQIE-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.53
Rot. Bonds9

About 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 3830208) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID3830208
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O2S/c25-20-13-11-19(12-14-20)22(29)17-31-24-27-26-23(16-30-21-9-5-2-6-10-21)28(24)15-18-7-3-1-4-8-18/h1-14H,15-17H2
InChIKeyMZUNWXATXNOQIE-UHFFFAOYSA-N
XLogP5.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (CID 3830208) is 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is MZUNWXATXNOQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c25-20-13-11-19(12-14-20)22(29)17-31-24-27-26-23(16-30-21-9-5-2-6-10-21)28(24)15-18-7-3-1-4-8-18/h1-14H,15-17H2.
What are the key properties of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 449.96 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 3830208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).