2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

C16H21N5O2S — CID 16538060

IUPAC2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C16H21N5O2S/c1-10(2)17-15(23)18-14(22)9-24-16-20-19-12(4)21(16)13-7-5-11(3)6-8-13/h5-8,10H,9H2,1-4H3,(H2,17,18,22,23)
InChIKeyWHEQRROZBQONDA-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.21
Rot. Bonds5

About 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 16538060) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID16538060
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C16H21N5O2S/c1-10(2)17-15(23)18-14(22)9-24-16-20-19-12(4)21(16)13-7-5-11(3)6-8-13/h5-8,10H,9H2,1-4H3,(H2,17,18,22,23)
InChIKeyWHEQRROZBQONDA-UHFFFAOYSA-N
XLogP2.21
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 16538126
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 2615618
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16532056
N-(methylcarbamoyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3893714
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2499858
[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249522
N-[1-(1-adamantyl)ethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538102
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2410465
N-[(2R)-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40584246
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7274731
N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140956
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2524684

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (CID 16538060) is 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is Cc1ccc(-n2c(C)nnc2SCC(=O)NC(=O)NC(C)C)cc1.
What is the InChIKey of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is WHEQRROZBQONDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-10(2)17-15(23)18-14(22)9-24-16-20-19-12(4)21(16)13-7-5-11(3)6-8-13/h5-8,10H,9H2,1-4H3,(H2,17,18,22,23).
What are the key properties of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 347.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 16538060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).