N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C13H16N4OS — CID 2392214

IUPACN-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCCc1ccccc1
InChIInChI=1S/C13H16N4OS/c18-12(9-19-13-15-10-16-17-13)14-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,14,18)(H,15,16,17)
InChIKeyPIXMZSJCGNBJOG-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.65
Rot. Bonds7

About N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2392214) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2392214
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCCc1ccccc1
InChIInChI=1S/C13H16N4OS/c18-12(9-19-13-15-10-16-17-13)14-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,14,18)(H,15,16,17)
InChIKeyPIXMZSJCGNBJOG-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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

N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2363010
N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2365086
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide
CID 2375395
N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2406429
N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410322
N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410369
N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2460641
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4688103
N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17395720
N-tert-Butyl-2-[4-(4-methyl-benzylamino)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645178
2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenethyl-acetamide
CID 649287
2-(4-Benzylamino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
CID 653197

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2392214) is N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NCCCc1ccccc1.
What is the InChIKey of N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is PIXMZSJCGNBJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c18-12(9-19-13-15-10-16-17-13)14-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,14,18)(H,15,16,17).
What are the key properties of N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 276.37 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2392214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).