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

C15H20N4OS — CID 35814934

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide
SMILESCc1nc(SCC(=O)NCCCCc2ccccc2)n[nH]1
InChIInChI=1S/C15H20N4OS/c1-12-17-15(19-18-12)21-11-14(20)16-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyLHMCRJHZKMCUJG-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.34
Rot. Bonds8

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide (PubChem CID 35814934) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide
PubChem CID35814934
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide
SMILESCc1nc(SCC(=O)NCCCCc2ccccc2)n[nH]1
InChIInChI=1S/C15H20N4OS/c1-12-17-15(19-18-12)21-11-14(20)16-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyLHMCRJHZKMCUJG-UHFFFAOYSA-N
XLogP2.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.34
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-(2-phenylethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3299041
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 91785409
N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42092226
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335
N-(2-iodophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8707821
N-[(3-imidazol-1-ylphenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71984187
N-(2-phenylethyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 846435
N-benzyl-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42487465
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29316962
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 78815147

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide (CID 35814934) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide is Cc1nc(SCC(=O)NCCCCc2ccccc2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide?
The InChIKey is LHMCRJHZKMCUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-12-17-15(19-18-12)21-11-14(20)16-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide has a molecular weight of 304.42 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide is sourced from PubChem (CID 35814934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).