3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C15H16N4OS2 — CID 46262336

IUPAC3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCCCCSc1nn2c(=O)c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C15H16N4OS2/c1-2-3-9-21-15-18-19-13(20)12(16-17-14(19)22-15)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyXFNQXQBWDFSDRW-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.03
Rot. Bonds6

About 3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 46262336) has the molecular formula C15H16N4OS2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID46262336
Molecular FormulaC15H16N4OS2
Molecular Weight332.45 g/mol
Exact Mass332.08
IUPAC Name3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCCCCSc1nn2c(=O)c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C15H16N4OS2/c1-2-3-9-21-15-18-19-13(20)12(16-17-14(19)22-15)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyXFNQXQBWDFSDRW-UHFFFAOYSA-N
XLogP3.03
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 46262336) is 3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CCCCSc1nn2c(=O)c(Cc3ccccc3)nnc2s1.
What is the InChIKey of 3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is XFNQXQBWDFSDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS2/c1-2-3-9-21-15-18-19-13(20)12(16-17-14(19)22-15)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3.
What are the key properties of 3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 332.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 46262336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).