N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H16N4OS — CID 889555

IUPACN-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncn(-c2ccccc2)n1)NCc1ccccc1
InChIInChI=1S/C17H16N4OS/c22-16(18-11-14-7-3-1-4-8-14)12-23-17-19-13-21(20-17)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,22)
InChIKeyZUAJCBJDZHOYMI-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.68
Rot. Bonds6

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

N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 889555) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID889555
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncn(-c2ccccc2)n1)NCc1ccccc1
InChIInChI=1S/C17H16N4OS/c22-16(18-11-14-7-3-1-4-8-14)12-23-17-19-13-21(20-17)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,22)
InChIKeyZUAJCBJDZHOYMI-UHFFFAOYSA-N
XLogP2.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 889555) is N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1ncn(-c2ccccc2)n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZUAJCBJDZHOYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-16(18-11-14-7-3-1-4-8-14)12-23-17-19-13-21(20-17)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,22).
What are the key properties of N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 324.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 889555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).