2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

C17H16N4OS — CID 844173

IUPAC2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C17H16N4OS/c1-21-16(13-8-4-2-5-9-13)19-20-17(21)23-12-15(22)18-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,22)
InChIKeyQTHCFKOYCKXOEE-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.21
Rot. Bonds5

About 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (PubChem CID 844173) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
PubChem CID844173
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C17H16N4OS/c1-21-16(13-8-4-2-5-9-13)19-20-17(21)23-12-15(22)18-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,22)
InChIKeyQTHCFKOYCKXOEE-UHFFFAOYSA-N
XLogP3.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (CID 844173) is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is QTHCFKOYCKXOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-21-16(13-8-4-2-5-9-13)19-20-17(21)23-12-15(22)18-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,22).
What are the key properties of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 324.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 844173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).