Basic information
- CAS
2416-79-7- Standard SMILES
OCn1ncn(-c2ccccc2)c1=S- InChIKey
SWFDWVVMDCPISH-UHFFFAOYSA-N- Molecular formula
- C9H9N3OS
- Average molar mass
- 207.25 g/mol
- Monoisotopic mass
- 207.04663309
Names & identifiers
- Preferred name
- delta(sup 2)-1,2,4-Triazoline-5-thione, 1-(hydroxymethyl)-4-phenyl-
- IUPAC
- 2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione
- English name
- 1-(hydroxymethyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
- Molecular formula
- C9H9N3OS
- Molecular weight
- 207.25
Names & synonyms
BRN 06126032416-79-7delta(sup 2)-1,2,4-Triazoline-5-thione, 1-(hydroxymethyl)-4-phenyl-2-Hydroxymethyl-4-phenyl-1,2,4-triazoline-3-thioneDTXSID701788661-(Hydroxymethyl)-4-phenyl-delta(sup 2)-1,2,4-triazoline-5-thione5-26-04-00038 (Beilstein Handbook Reference)RefChem:336797DTXCID301013571-(hydroxymethyl)-4-phenyl-1H-1,2,4-triazole-5(4H)-thioneCBMicro_017582MLS000079718
Show more names
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-2-(hydroxymethyl)-4-phenyl-
DivK1c_005118CHEMBL1491947HMS2278G11CCG-61941-(hydroxymethyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thioneAKOS022141058CDS1_004078SMR000038137
Database identifiers
- CAS
2416-79-7- PubChem CID
- 200643
- DTXSID
DTXSID70178866- ChEMBL
CHEMBL1491947- Nikkaji
- J91.096A
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 71.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers2 total
Ryan Scientific, Inc.[email protected]
Interbioscreen Ltd.[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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