3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
Basic information
- CAS
21111-46-6- Standard SMILES
Nc1n[nH]c(=S)n1-c1ccc(Cl)cc1- InChIKey
LFTXQTWZJPQRJA-UHFFFAOYSA-N- Molecular formula
- C8H7ClN4S
- Average molar mass
- 226.69 g/mol
- Monoisotopic mass
- 226.0079951
Names & identifiers
- Preferred name
- 3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
- IUPAC
- 3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
Names & synonyms
MLS000766139NSC14817021111-46-6SMR0005286233-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thioneCHEMBL1486752BDBM80272cid_3968995DTXSID00398297HMS2886D15AKOS013898541NSC-148170
Show more names
3-azanyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione5-amino-4-(4-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
21111-46-6- PubChem CID
- 3968995
- DTXSID
DTXSID00398297- ChEMBL
CHEMBL1486752- Nikkaji
- J762.536G
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 85.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 273
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Compound notes
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