N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H22N4O4S — CID 2048611

IUPACN-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1OC
InChIInChI=1S/C23H22N4O4S/c1-29-19-11-10-17(13-20(19)30-2)24-21(28)15-32-23-26-25-22(16-7-4-3-5-8-16)27(23)14-18-9-6-12-31-18/h3-13H,14-15H2,1-2H3,(H,24,28)
InChIKeyMJXBCSBMBHVZRT-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.33
Rot. Bonds9

About N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2048611) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2048611
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1OC
InChIInChI=1S/C23H22N4O4S/c1-29-19-11-10-17(13-20(19)30-2)24-21(28)15-32-23-26-25-22(16-7-4-3-5-8-16)27(23)14-18-9-6-12-31-18/h3-13H,14-15H2,1-2H3,(H,24,28)
InChIKeyMJXBCSBMBHVZRT-UHFFFAOYSA-N
XLogP4.33
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2048611) is N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MJXBCSBMBHVZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-29-19-11-10-17(13-20(19)30-2)24-21(28)15-32-23-26-25-22(16-7-4-3-5-8-16)27(23)14-18-9-6-12-31-18/h3-13H,14-15H2,1-2H3,(H,24,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 450.52 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2048611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).