2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C19H20N4OS — CID 3922681

IUPAC2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H20N4OS/c1-13(2)14-8-10-16(11-9-14)20-17(24)12-25-19-21-18(22-23-19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyGEJCWWMMVSHEHF-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.33
Rot. Bonds6

About 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 3922681) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID3922681
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H20N4OS/c1-13(2)14-8-10-16(11-9-14)20-17(24)12-25-19-21-18(22-23-19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyGEJCWWMMVSHEHF-UHFFFAOYSA-N
XLogP4.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 3922681) is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is GEJCWWMMVSHEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13(2)14-8-10-16(11-9-14)20-17(24)12-25-19-21-18(22-23-19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 352.46 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 3922681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).