N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H22N4O3S — CID 2192080

IUPACN-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)n1C
InChIInChI=1S/C25H22N4O3S/c1-16-7-3-5-9-20(16)31-14-23-27-28-25(29(23)2)33-15-24(30)26-17-11-12-19-18-8-4-6-10-21(18)32-22(19)13-17/h3-13H,14-15H2,1-2H3,(H,26,30)
InChIKeyAFOUUUKRDLZLOC-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.33
Rot. Bonds7

About N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2192080) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2192080
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC NameN-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)n1C
InChIInChI=1S/C25H22N4O3S/c1-16-7-3-5-9-20(16)31-14-23-27-28-25(29(23)2)33-15-24(30)26-17-11-12-19-18-8-4-6-10-21(18)32-22(19)13-17/h3-13H,14-15H2,1-2H3,(H,26,30)
InChIKeyAFOUUUKRDLZLOC-UHFFFAOYSA-N
XLogP5.33
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2192080) is N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)n1C.
What is the InChIKey of N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AFOUUUKRDLZLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-16-7-3-5-9-20(16)31-14-23-27-28-25(29(23)2)33-15-24(30)26-17-11-12-19-18-8-4-6-10-21(18)32-22(19)13-17/h3-13H,14-15H2,1-2H3,(H,26,30).
What are the key properties of N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2192080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).