Basic information
- CAS
436092-66-9- Standard SMILES
CCn1c(Cn2nnc(-c3ccccc3)n2)n[nH]c1=S- InChIKey
JMBQRZWXQXCCGV-UHFFFAOYSA-N- Molecular formula
- C12H13N7S
- Average molar mass
- 287.35 g/mol
- Monoisotopic mass
- 287.09531462
Names & identifiers
- Preferred name
- 4-Ethyl-2,4-dihydro-5-[(5-phenyl-2H-tetrazol-2-yl)methyl]-3H-1,2,4-triazole-3-thione
- IUPAC
- 4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
- English name
- 4-ETHYL-5-(5-PHENYL-TETRAZOL-2-YLMETHYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
- Molecular formula
- C12H13N7S
- Molecular weight
- 287.34
Names & synonyms
436092-66-94-Ethyl-2,4-dihydro-5-((5-phenyl-2H-tetrazol-2-yl)methyl)-3H-1,2,4-triazole-3-thione4-Ethyl-2,4-dihydro-5-[(5-phenyl-2H-tetrazol-2-yl)methyl]-3H-1,2,4-triazole-3-thioneRefChem:2925384-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazole-3-thiol4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thioneMLS000711529DTXSID80357680SMR0002812964-Ethyl-5-[(5-phenyl-2H-tetrazol-2-yl)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thioneOprea1_497287cid_859976
Show more names
4-Ethyl-5-((5-phenyl-2H-tetrazol-2-yl)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-[(5-phenyl-2H-tetrazol-2-yl)methyl]-
CHEMBL1503275BDBM80221HMS2629N20AKOS000300728ST502747614-ethyl-3-[(5-phenyl-2-tetrazolyl)methyl]-1H-1,2,4-triazole-5-thione4-ethyl-3-[(5-phenyl-1,2,3,4-tetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione4-ethyl-5-[(5-phenyl(1,2,3,4-tetraazol-2-yl))methyl]-1,2,4-triazole-3-thiol
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 393
Experimental & physicochemical properties
Solubility23.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers3 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…