2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide

C17H18N4O2S — CID 70733954

IUPAC2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
SMILESCCn1c(-c2ccccc2)nn(CC(=O)NCc2ccsc2)c1=O
InChIInChI=1S/C17H18N4O2S/c1-2-20-16(14-6-4-3-5-7-14)19-21(17(20)23)11-15(22)18-10-13-8-9-24-12-13/h3-9,12H,2,10-11H2,1H3,(H,18,22)
InChIKeyMVVVIPDGLKMECC-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.11
Rot. Bonds6

About 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide

2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 70733954) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
PubChem CID70733954
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
SMILESCCn1c(-c2ccccc2)nn(CC(=O)NCc2ccsc2)c1=O
InChIInChI=1S/C17H18N4O2S/c1-2-20-16(14-6-4-3-5-7-14)19-21(17(20)23)11-15(22)18-10-13-8-9-24-12-13/h3-9,12H,2,10-11H2,1H3,(H,18,22)
InChIKeyMVVVIPDGLKMECC-UHFFFAOYSA-N
XLogP2.11
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide (CID 70733954) is 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide is CCn1c(-c2ccccc2)nn(CC(=O)NCc2ccsc2)c1=O.
What is the InChIKey of 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is MVVVIPDGLKMECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-20-16(14-6-4-3-5-7-14)19-21(17(20)23)11-15(22)18-10-13-8-9-24-12-13/h3-9,12H,2,10-11H2,1H3,(H,18,22).
What are the key properties of 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide?
2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 342.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 70733954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).