Basic information
- CAS
92286-36-7- Standard SMILES
C=CCn1c(-c2cccc(Cl)c2)n[nH]c1=S- InChIKey
WPVJPFLNVCGFQS-UHFFFAOYSA-N- Molecular formula
- C11H10ClN3S
- Average molar mass
- 251.74 g/mol
- Monoisotopic mass
- 251.0283962
Names & identifiers
- Preferred name
- 4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
- English name
- 4-Allyl-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C11H10ClN3S
- Molecular weight
- 251.74
Names & synonyms
4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol92286-36-7DTXSID00351322RefChem:289685DTXCID903023885-(3-chlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiolMFCD022556213-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thioneMLS000108281SMR0001042424-allyl-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione4-allyl-5-(3-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Show more names
ZERO/006571Albb-003246ZINC01440216ZINC00074280A3218/0136521A1918/0080604
(5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole-3-thiolCBMicro_038240cid_697679SCHEMBL4208984CHEMBL1531249BDBM80118
Database identifiers
- CAS
92286-36-7
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Boiling point
- 339.6 · 339.6±52.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 7.86 · 7.86±0.20(Predicted)
- form
- solid
- InChI
- 1S/C11H10ClN3S/c1-2-6-15-10(13-14-11(15)16)8-4-3-5-9(12)7-8/h2-5,7H,1,6H2,(H,14,16)
- InChIKey
- WPVJPFLNVCGFQS-UHFFFAOYSA-N
- SMILES
- SC1=NN=C(C2=CC(Cl)=CC=C2)N1CC=C
- UNSPSC Code
- 12352105 · 12352105
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers3 total
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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