N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide

C11H12N4OS — CID 4256591

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
SMILESCC(=O)Nc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C11H12N4OS/c1-8(16)12-10-13-11(15-14-10)17-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,13,14,15,16)
InChIKeyLXENCKAYEWZLFJ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.06
Rot. Bonds4

About N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 4256591) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
PubChem CID4256591
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
SMILESCC(=O)Nc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C11H12N4OS/c1-8(16)12-10-13-11(15-14-10)17-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,13,14,15,16)
InChIKeyLXENCKAYEWZLFJ-UHFFFAOYSA-N
XLogP2.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide (CID 4256591) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide is CC(=O)Nc1nc(SCc2ccccc2)n[nH]1.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is LXENCKAYEWZLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-8(16)12-10-13-11(15-14-10)17-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,13,14,15,16).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 248.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 4256591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).