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

C21H19N5OS2 — CID 2216650

IUPAC2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1nccs1
InChIInChI=1S/C21H19N5OS2/c27-19(23-20-22-11-12-28-20)15-29-21-25-24-18(13-16-7-3-1-4-8-16)26(21)14-17-9-5-2-6-10-17/h1-12H,13-15H2,(H,22,23,27)
InChIKeyPXFCPVKUQUIYBH-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.10
Rot. Bonds8

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

2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2216650) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2216650
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1nccs1
InChIInChI=1S/C21H19N5OS2/c27-19(23-20-22-11-12-28-20)15-29-21-25-24-18(13-16-7-3-1-4-8-16)26(21)14-17-9-5-2-6-10-17/h1-12H,13-15H2,(H,22,23,27)
InChIKeyPXFCPVKUQUIYBH-UHFFFAOYSA-N
XLogP4.10
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 2216650) is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1nccs1.
What is the InChIKey of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is PXFCPVKUQUIYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c27-19(23-20-22-11-12-28-20)15-29-21-25-24-18(13-16-7-3-1-4-8-16)26(21)14-17-9-5-2-6-10-17/h1-12H,13-15H2,(H,22,23,27).
What are the key properties of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2216650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).