Basic information
- CAS
713112-97-1- Standard SMILES
O=C(c1ccc(Cl)cc1)n1c(NCc2ccccc2)n[nH]c1=S- InChIKey
OHQOPWVMOVQLSE-UHFFFAOYSA-N- Molecular formula
- C16H13ClN4OS
- Average molar mass
- 344.8 g/mol
- Monoisotopic mass
- 344.0498599
Names & identifiers
- Preferred name
- [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone
- IUPAC
- [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone
Names & synonyms
713112-97-1[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone(3-(benzylamino)-5-mercapto-4H-1,2,4-triazol-4-yl)(4-chlorophenyl)methanoneMLS000624721CHEMBL1519325DTXSID501324008HMS2729N19KUC106702NSTK852810AKOS001064768AKOS005630113SMR000295367
Show more names
KSC-11-212-12SR-01000286414SR-01000286414-1Z569355515-(benzylamino)-4-(4-chlorobenzoyl)-4H-1,2,4-triazole-3-thiol[3-(benzylamino)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl](4-chlorophenyl)methanone5-(benzylamino)-4-(p-chlorobenzoyl)-3,4-dihydro-2h-1,2,4-triazole-3-thione[3-(Benzylamino)-5-sulfanylidene-1,5-dihydro-4H-1,2,4-triazol-4-yl](4-chlorophenyl)methanone
Database identifiers
- CAS
713112-97-1- PubChem CID
- 899020
- DTXSID
DTXSID501324008- ChEMBL
CHEMBL1519325
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 88.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 484
Experimental & physicochemical properties
Solubility1 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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