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

C13H16N4OS — CID 2362783

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCn1cnnc1SCC(=O)NCCc1ccccc1
InChIInChI=1S/C13H16N4OS/c1-17-10-15-16-13(17)19-9-12(18)14-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,18)
InChIKeyJZUGQXNAEVZCSU-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.27
Rot. Bonds6

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 2362783) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID2362783
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCn1cnnc1SCC(=O)NCCc1ccccc1
InChIInChI=1S/C13H16N4OS/c1-17-10-15-16-13(17)19-9-12(18)14-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,18)
InChIKeyJZUGQXNAEVZCSU-UHFFFAOYSA-N
XLogP1.27
TPSA59.81 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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 2362783) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is Cn1cnnc1SCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is JZUGQXNAEVZCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-17-10-15-16-13(17)19-9-12(18)14-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,18).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 276.37 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 2362783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).