Basic information
- CAS
91129-84-9- Standard SMILES
Cc1n[nH]c(=S)n1Cc1ccccc1- InChIKey
KPEVOVMFLHPYIS-UHFFFAOYSA-N- Molecular formula
- C10H11N3S
- Average molar mass
- 205.28 g/mol
- Monoisotopic mass
- 205.06736854
Names & identifiers
- Preferred name
- 4-benzyl-5-methyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-benzyl-3-methyl-1H-1,2,4-triazole-5-thione
- English name
- 4-Benzyl-5-methyl-4H-[1,2,4]triazole-3-thiol
- Molecular formula
- C10H11N3S
- Molecular weight
- 205.28
Names & synonyms
4-Benzyl-5-methyl-4H-1,2,4-triazole-3-thiolRefChem:518479819-987-191129-84-94-benzyl-5-methyl-4h-[1,2,4]triazole-3-thiol4-benzyl-3-methyl-1H-1,2,4-triazole-5-thione4H-1,2,4-triazole-3-thiol, 5-methyl-4-(phenylmethyl)-4-benzyl-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione5-methyl-4-benzyl-1,2,4-triazole-3-thiolMFCD026127454-Benzyl-5-methyl-4H-1,2,4-triazol-3-thiolMLS000516673
Show more names
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-(phenylmethyl)-
CHEMBL1299224SCHEMBL10480363DTXSID00352334KPEVOVMFLHPYIS-UHFFFAOYSA-NHMS1783C05HMS2750H21ALBB-025228CCG-26002
Database identifiers
- CAS
91129-84-9- PubChem CID
- 723293
- DTXSID
DTXSID00352334- ChEMBL
CHEMBL1299224- EC Number
- 819-987-1
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 256
Experimental & physicochemical properties
Solubility10.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Suppliers2 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [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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