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

C13H16N4OS — CID 969724

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCc1nc(SCC(=O)Nc2ccccc2C)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-3-11-15-13(17-16-11)19-8-12(18)14-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyFBAOQRWNPQRCEI-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.41
Rot. Bonds5

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 969724) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID969724
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCc1nc(SCC(=O)Nc2ccccc2C)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-3-11-15-13(17-16-11)19-8-12(18)14-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyFBAOQRWNPQRCEI-UHFFFAOYSA-N
XLogP2.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-methylphenyl)acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide (CID 969724) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide is CCc1nc(SCC(=O)Nc2ccccc2C)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is FBAOQRWNPQRCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-11-15-13(17-16-11)19-8-12(18)14-10-7-5-4-6-9(10)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-methylphenyl)acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 276.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylphenyl)acetamide is sourced from PubChem (CID 969724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).