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

C13H16N4OS — CID 2365086

IUPACN-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1ncn[nH]1
InChIInChI=1S/C13H16N4OS/c1-2-17(8-11-6-4-3-5-7-11)12(18)9-19-13-14-10-15-16-13/h3-7,10H,2,8-9H2,1H3,(H,14,15,16)
InChIKeyLVVRLGNNQUKMLK-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.95
Rot. Bonds6

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

N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2365086) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2365086
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1ncn[nH]1
InChIInChI=1S/C13H16N4OS/c1-2-17(8-11-6-4-3-5-7-11)12(18)9-19-13-14-10-15-16-13/h3-7,10H,2,8-9H2,1H3,(H,14,15,16)
InChIKeyLVVRLGNNQUKMLK-UHFFFAOYSA-N
XLogP1.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2365086) is N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CCN(Cc1ccccc1)C(=O)CSc1ncn[nH]1.
What is the InChIKey of N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is LVVRLGNNQUKMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-2-17(8-11-6-4-3-5-7-11)12(18)9-19-13-14-10-15-16-13/h3-7,10H,2,8-9H2,1H3,(H,14,15,16).
What are the key properties of N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 276.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2365086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).