2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C13H16N4OS — CID 54883436

IUPAC2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(CSCCc1ccccc1)NCc1ncn[nH]1
InChIInChI=1S/C13H16N4OS/c18-13(14-8-12-15-10-16-17-12)9-19-7-6-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,18)(H,15,16,17)
InChIKeyVWEQNOBVOSRGTR-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.40
Rot. Bonds7

About 2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 54883436) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID54883436
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(CSCCc1ccccc1)NCc1ncn[nH]1
InChIInChI=1S/C13H16N4OS/c18-13(14-8-12-15-10-16-17-12)9-19-7-6-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,18)(H,15,16,17)
InChIKeyVWEQNOBVOSRGTR-UHFFFAOYSA-N
XLogP1.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylethylsulfanyl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 60975429
2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54884995
2-phenoxy-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 55021450
2-(thiophen-2-ylmethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885294
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545677
2-(4-hydroxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54883244
2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 63678962
2-(2-ethoxyphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 60983446
6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid
CID 60978215
3-[[2-(2-phenylethylsulfanyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 64528841
2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885288

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 54883436) is 2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is O=C(CSCCc1ccccc1)NCc1ncn[nH]1.
What is the InChIKey of 2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is VWEQNOBVOSRGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c18-13(14-8-12-15-10-16-17-12)9-19-7-6-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,18)(H,15,16,17).
What are the key properties of 2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 276.37 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 54883436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).