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

C17H16N4OS — CID 2408253

IUPACN-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C(=O)CSc1nncn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N4OS/c1-20(14-8-4-2-5-9-14)16(22)12-23-17-19-18-13-21(17)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
InChIKeyCNVFJFCKQLAJAI-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.02
Rot. Bonds5

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

N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2408253) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2408253
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C(=O)CSc1nncn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N4OS/c1-20(14-8-4-2-5-9-14)16(22)12-23-17-19-18-13-21(17)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
InChIKeyCNVFJFCKQLAJAI-UHFFFAOYSA-N
XLogP3.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2408253) is N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CN(C(=O)CSc1nncn1-c1ccccc1)c1ccccc1.
What is the InChIKey of N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CNVFJFCKQLAJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-20(14-8-4-2-5-9-14)16(22)12-23-17-19-18-13-21(17)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3.
What are the key properties of N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 324.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2408253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).