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

C13H16N4OS — CID 864315

IUPAC2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(N)=O)n1CCc1ccccc1
InChIInChI=1S/C13H16N4OS/c1-10-15-16-13(19-9-12(14)18)17(10)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,14,18)
InChIKeyJIQHFNRDIWTZFA-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.41
Rot. Bonds6

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

2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 864315) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID864315
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(N)=O)n1CCc1ccccc1
InChIInChI=1S/C13H16N4OS/c1-10-15-16-13(19-9-12(14)18)17(10)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,14,18)
InChIKeyJIQHFNRDIWTZFA-UHFFFAOYSA-N
XLogP1.41
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 864315) is 2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nnc(SCC(N)=O)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JIQHFNRDIWTZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-10-15-16-13(19-9-12(14)18)17(10)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,14,18).
What are the key properties of 2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 276.37 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 864315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).