2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

C13H16N4O2S — CID 1083045

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCCc1nc(SCC(=O)Nc2ccccc2OC)n[nH]1
InChIInChI=1S/C13H16N4O2S/c1-3-11-15-13(17-16-11)20-8-12(18)14-9-6-4-5-7-10(9)19-2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyXMMAKNFQHZJXRQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.11
Rot. Bonds6

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 1083045) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID1083045
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCCc1nc(SCC(=O)Nc2ccccc2OC)n[nH]1
InChIInChI=1S/C13H16N4O2S/c1-3-11-15-13(17-16-11)20-8-12(18)14-9-6-4-5-7-10(9)19-2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyXMMAKNFQHZJXRQ-UHFFFAOYSA-N
XLogP2.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 1083045) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is CCc1nc(SCC(=O)Nc2ccccc2OC)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is XMMAKNFQHZJXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-11-15-13(17-16-11)20-8-12(18)14-9-6-4-5-7-10(9)19-2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16,17).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 292.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 1083045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).