Basic information
- CAS
730976-68-8- Standard SMILES
COc1ccccc1-c1n[nH]c(=S)n1Cc1ccco1- InChIKey
JIYREQCHGYZWEN-UHFFFAOYSA-N- Molecular formula
- C14H13N3O2S
- Average molar mass
- 287.34 g/mol
- Monoisotopic mass
- 287.07284784
Names & identifiers
- Preferred name
- 4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Names & synonyms
730976-68-84-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol4-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thioneMLS001006906SMR0003844034-[(furan-2-yl)methyl]-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiolCHEMBL1345758BDBM51997cid_2398093DTXSID001326235HMS2682A08SBB040309
Show more names
AKOS000268574CS-0356039EN300-08496SR-01000047313SR-01000047313-1Z569460484-(2-furfuryl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione4-(2-furylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazole-3-thiol
Database identifiers
- CAS
730976-68-8- PubChem CID
- 2398093
- DTXSID
DTXSID001326235- ChEMBL
CHEMBL1345758
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 402
Experimental & physicochemical properties
Solubility26.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…