Basic information
- CAS
125866-62-8- Standard SMILES
COc1ccc(-c2n[nH]c(=S)n2N)cc1OC- InChIKey
UVDXESRWIPPBPS-UHFFFAOYSA-N- Molecular formula
- C10H12N4O2S
- Average molar mass
- 252.3 g/mol
- Monoisotopic mass
- 252.06809681
Names & identifiers
- Preferred name
- 4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
- English name
- 4-Amino-5-(3,4-dimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
- Molecular formula
- C10H12N4O2S
- Molecular weight
- 252.29
Names & synonyms
4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiolRefChem:517895855-852-3125866-62-84-Amino-5-(3,4-dimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiolMFCD011665304-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione3H-1,2,4-Triazole-3-thione, 4-amino-5-(3,4-dimethoxyphenyl)-2,4-dihydro-4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazole-3-thiol4H-1,2,4-triazole-3-thiol, 4-amino-5-(3,4-dimethoxyphenyl)-4-amino-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneUVDXESRWIPPBPS-UHFFFAOYSA-N
Show more names
ZERO/009889ZINC00407310BIM-0036068.P0014-Amino-5-(3,4-dimethoxy-phenyl)-4H-1,2,4triazol-3-thiol4-amino-5-(3,4-dimethoxyphenyl)-2H-1,2,4-triazole-3-thione4-Amino-5-(3,4-dimethoxy-phenyl)-2,4-dihydro-3H-1,2,4-Triazol-3-thione3H-1,2,4-Triazole-3-thione,4-aMino-5-(3,4-diMethoxyphenyl)-2,4-dihydro-
CBMicro_036159SCHEMBL4341622SCHEMBL29371533DTXSID10357592ALBB-018115BBL000564EBC-80081SBB019019
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 212 °C · 212 °C(Solv: ethanol (64-17-5))
- Boiling point
- 377.4 · 377.4±52.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 8.19 · 8.19±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H332-H302-H315-H312
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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
- H319-H335-H332-H302-H315-H312
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers6 total
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海研邦医药科技有限公司15618536883 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [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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