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

C21H19N5O4S — CID 2586158

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccco1
InChIInChI=1S/C21H19N5O4S/c27-18(23-20(28)22-12-16-8-4-10-29-16)14-31-21-25-24-19(17-9-5-11-30-17)26(21)13-15-6-2-1-3-7-15/h1-11H,12-14H2,(H2,22,23,27,28)
InChIKeyBLSBIOYCBOTEJA-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.30
Rot. Bonds8

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

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (PubChem CID 2586158) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
PubChem CID2586158
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccco1
InChIInChI=1S/C21H19N5O4S/c27-18(23-20(28)22-12-16-8-4-10-29-16)14-31-21-25-24-19(17-9-5-11-30-17)26(21)13-15-6-2-1-3-7-15/h1-11H,12-14H2,(H2,22,23,27,28)
InChIKeyBLSBIOYCBOTEJA-UHFFFAOYSA-N
XLogP3.30
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (CID 2586158) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccco1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The InChIKey is BLSBIOYCBOTEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c27-18(23-20(28)22-12-16-8-4-10-29-16)14-31-21-25-24-19(17-9-5-11-30-17)26(21)13-15-6-2-1-3-7-15/h1-11H,12-14H2,(H2,22,23,27,28).
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide has a molecular weight of 437.48 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 2586158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).