2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

C18H20N4OS2 — CID 8884900

IUPAC2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N(C)Cc3ccsc3)n[nH]2)cc1
InChIInChI=1S/C18H20N4OS2/c1-3-13-4-6-15(7-5-13)17-19-18(21-20-17)25-12-16(23)22(2)10-14-8-9-24-11-14/h4-9,11H,3,10,12H2,1-2H3,(H,19,20,21)
InChIKeyOSOOVOBKZKCYLR-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.85
Rot. Bonds7

About 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 8884900) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
PubChem CID8884900
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N(C)Cc3ccsc3)n[nH]2)cc1
InChIInChI=1S/C18H20N4OS2/c1-3-13-4-6-15(7-5-13)17-19-18(21-20-17)25-12-16(23)22(2)10-14-8-9-24-11-14/h4-9,11H,3,10,12H2,1-2H3,(H,19,20,21)
InChIKeyOSOOVOBKZKCYLR-UHFFFAOYSA-N
XLogP3.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (CID 8884900) is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is CCc1ccc(-c2nc(SCC(=O)N(C)Cc3ccsc3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is OSOOVOBKZKCYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-3-13-4-6-15(7-5-13)17-19-18(21-20-17)25-12-16(23)22(2)10-14-8-9-24-11-14/h4-9,11H,3,10,12H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 372.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 8884900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).