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

C13H16N4OS — CID 649287

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1nc(SCC(=O)NCCc2ccccc2)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-10-15-13(17-16-10)19-9-12(18)14-8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyBRBKMNGHXFVYAN-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.56
Rot. Bonds6

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 649287) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID649287
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1nc(SCC(=O)NCCc2ccccc2)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-10-15-13(17-16-10)19-9-12(18)14-8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyBRBKMNGHXFVYAN-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 649287) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is Cc1nc(SCC(=O)NCCc2ccccc2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is BRBKMNGHXFVYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-10-15-13(17-16-10)19-9-12(18)14-8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 276.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 649287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).