Basic information
- CAS
1111881-78-7- Standard SMILES
Cc1c(C(=O)O)nnn1Cc1ccc(Cl)s1- InChIKey
DDFJYPPOFRDBBH-UHFFFAOYSA-N- Molecular formula
- C9H8ClN3O2S
- Average molar mass
- 257.7 g/mol
- Monoisotopic mass
- 257.0025754
Names & identifiers
- Preferred name
- 1-[(5-Chloro-2-thienyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
- IUPAC
- 1-[(5-chlorothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
Names & synonyms
1111881-78-7DTXSID001143673AKOS011330877DB-0977701-[(5-Chloro-2-thienyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid1-[(5-Chlorothiophen-2-yl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
Database identifiers
- CAS
1111881-78-7- PubChem CID
- 62053709
- DTXSID
DTXSID001143673
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 96.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 281
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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