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

C22H20N4O2S — CID 1082891

IUPACN-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C22H20N4O2S/c27-20(23-14-17-8-3-1-4-9-17)16-29-22-25-24-21(19-12-7-13-28-19)26(22)15-18-10-5-2-6-11-18/h1-13H,14-16H2,(H,23,27)
InChIKeyFCKFHJORCVOAPS-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.99
Rot. Bonds8

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

N-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1082891) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1082891
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C22H20N4O2S/c27-20(23-14-17-8-3-1-4-9-17)16-29-22-25-24-21(19-12-7-13-28-19)26(22)15-18-10-5-2-6-11-18/h1-13H,14-16H2,(H,23,27)
InChIKeyFCKFHJORCVOAPS-UHFFFAOYSA-N
XLogP3.99
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1082891) is N-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FCKFHJORCVOAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-20(23-14-17-8-3-1-4-9-17)16-29-22-25-24-21(19-12-7-13-28-19)26(22)15-18-10-5-2-6-11-18/h1-13H,14-16H2,(H,23,27).
What are the key properties of N-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 404.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1082891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).