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

C20H19N5OS2 — CID 2201479

IUPAC2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C20H19N5OS2/c1-2-25-17(12-15-8-5-7-14-6-3-4-9-16(14)15)23-24-20(25)28-13-18(26)22-19-21-10-11-27-19/h3-11H,2,12-13H2,1H3,(H,21,22,26)
InChIKeyINERXLHSXZIKLH-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.23
Rot. Bonds7

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

2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2201479) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2201479
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C20H19N5OS2/c1-2-25-17(12-15-8-5-7-14-6-3-4-9-16(14)15)23-24-20(25)28-13-18(26)22-19-21-10-11-27-19/h3-11H,2,12-13H2,1H3,(H,21,22,26)
InChIKeyINERXLHSXZIKLH-UHFFFAOYSA-N
XLogP4.23
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 2201479) is 2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1nccs1.
What is the InChIKey of 2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is INERXLHSXZIKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-2-25-17(12-15-8-5-7-14-6-3-4-9-16(14)15)23-24-20(25)28-13-18(26)22-19-21-10-11-27-19/h3-11H,2,12-13H2,1H3,(H,21,22,26).
What are the key properties of 2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 409.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2201479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).