2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C13H16N4OS — CID 54884995

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCc1ccc(CSCC(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C13H16N4OS/c1-10-2-4-11(5-3-10)7-19-8-13(18)14-6-12-15-9-16-17-12/h2-5,9H,6-8H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyUCAVJKGHEAPFRB-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.66
Rot. Bonds6

About 2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 54884995) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID54884995
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCc1ccc(CSCC(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C13H16N4OS/c1-10-2-4-11(5-3-10)7-19-8-13(18)14-6-12-15-9-16-17-12/h2-5,9H,6-8H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyUCAVJKGHEAPFRB-UHFFFAOYSA-N
XLogP1.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(thiophen-2-ylmethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885294
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
2-(2-phenylethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54883436
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 110006919
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548279
N-(2-chloroprop-2-enyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 113238688
2-(4-hydroxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54883244
N-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 110902360
2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132336
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489
N-[(2,5-dimethylfuran-3-yl)methyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 86950453
2-(3-methoxy-4-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885247

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 54884995) is 2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is Cc1ccc(CSCC(=O)NCc2ncn[nH]2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is UCAVJKGHEAPFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-10-2-4-11(5-3-10)7-19-8-13(18)14-6-12-15-9-16-17-12/h2-5,9H,6-8H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 276.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 54884995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).