N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C11H12N4OS — CID 767927

IUPACN-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCc1ccccc1
InChIInChI=1S/C11H12N4OS/c16-10(7-17-11-13-8-14-15-11)12-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,16)(H,13,14,15)
InChIKeyZBSYLOJDGBMFAD-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.21
Rot. Bonds5

About N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 767927) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID767927
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC NameN-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCc1ccccc1
InChIInChI=1S/C11H12N4OS/c16-10(7-17-11-13-8-14-15-11)12-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,16)(H,13,14,15)
InChIKeyZBSYLOJDGBMFAD-UHFFFAOYSA-N
XLogP1.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 767927) is N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is ZBSYLOJDGBMFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c16-10(7-17-11-13-8-14-15-11)12-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,16)(H,13,14,15).
What are the key properties of N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 248.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 767927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).