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

C13H16N4OS — CID 6465714

IUPAC2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CCc2ccccc2)nnc1SCC(N)=O
InChIInChI=1S/C13H16N4OS/c1-17-12(8-7-10-5-3-2-4-6-10)15-16-13(17)19-9-11(14)18/h2-6H,7-9H2,1H3,(H2,14,18)
InChIKeyRAUIKWUBNXOSKR-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.18
Rot. Bonds6

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

2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6465714) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6465714
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CCc2ccccc2)nnc1SCC(N)=O
InChIInChI=1S/C13H16N4OS/c1-17-12(8-7-10-5-3-2-4-6-10)15-16-13(17)19-9-11(14)18/h2-6H,7-9H2,1H3,(H2,14,18)
InChIKeyRAUIKWUBNXOSKR-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
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-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6465714) is 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CCc2ccccc2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RAUIKWUBNXOSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-17-12(8-7-10-5-3-2-4-6-10)15-16-13(17)19-9-11(14)18/h2-6H,7-9H2,1H3,(H2,14,18).
What are the key properties of 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 276.37 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6465714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).