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2-(1,2,4-Triazol-1-ylmethylcarbonylamino)dibenzothiophene

HCID 22277795
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(Cn1cncn1)Nc1ccc2sc3ccccc3c2c1
InChIKey
MLESIEBYLWXUIO-UHFFFAOYSA-N
Molecular formula
C16H12N4OS
Average molar mass
308.4 g/mol
Monoisotopic mass
308.07318219

Names & identifiers

Preferred name
2-(1,2,4-Triazol-1-ylmethylcarbonylamino)dibenzothiophene
IUPAC
N-dibenzothiophen-2-yl-2-(1,2,4-triazol-1-yl)acetamide

Names & synonyms

SCHEMBL5108555MLESIEBYLWXUIO-UHFFFAOYSA-N2-(1,2,4-Triazol-1-ylmethylcarbonylamino)dibenzothiophene

Database identifiers

PubChem CID
22277795

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
88.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
22
Formal charge
0
Complexity
421

Related reactions

3 records
New reaction record
HRID 1063999 reaction equation
HRID 1063999As productuspto-grants-2005_11
HRID 1224875 reaction equation
HRID 1224875As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID 2055307 reaction equation
HRID 2055307As productuspto-grants-2008_02

Compound notes

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