2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C23H21N3O3S — CID 665241

IUPAC2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)cc1
InChIInChI=1S/C23H21N3O3S/c1-17-9-11-19(12-10-17)29-15-22-24-25-23(26(22)14-20-8-5-13-28-20)30-16-21(27)18-6-3-2-4-7-18/h2-13H,14-16H2,1H3
InChIKeyAJXDCTKVGCIIOE-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.78
Rot. Bonds9

About 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 665241) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID665241
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)cc1
InChIInChI=1S/C23H21N3O3S/c1-17-9-11-19(12-10-17)29-15-22-24-25-23(26(22)14-20-8-5-13-28-20)30-16-21(27)18-6-3-2-4-7-18/h2-13H,14-16H2,1H3
InChIKeyAJXDCTKVGCIIOE-UHFFFAOYSA-N
XLogP4.78
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 665241) is 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is AJXDCTKVGCIIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-17-9-11-19(12-10-17)29-15-22-24-25-23(26(22)14-20-8-5-13-28-20)30-16-21(27)18-6-3-2-4-7-18/h2-13H,14-16H2,1H3.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 419.51 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 665241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).