3-Amino-5-(methylthio)pyrazole-4-carbonitrile
Basic information
- CAS
72760-85-1- Standard SMILES
CSc1n[nH]c(N)c1C#N- InChIKey
IUVUVQGOSHLPJV-UHFFFAOYSA-N- Molecular formula
- C5H6N4S
- Average molar mass
- 154.2 g/mol
- Monoisotopic mass
- 154.03131738
Names & identifiers
- Preferred name
- 3-Amino-5-(methylthio)pyrazole-4-carbonitrile
- IUPAC
- 5-amino-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
- English name
- 3-Amino-5-(methylthio)pyrazole-4-carbonitrile
- Molecular formula
- C5H6N4S
- Molecular weight
- 154.19
Names & synonyms
3-AMINO-5-(METHYLTHIO)PYRAZOLE-4-CARBONITRILERefChem:497345664-300-972760-85-13-Amino-5-(methylthio)-1H-pyrazole-4-carbonitrile3-Amino-4-cyano-5-methylthiopyrazoleMFCD000527455-Amino-3-methylsulfanyl-1H-pyrazole-4-carbonitrile5-amino-3-(methylthio)-1H-pyrazole-4-carbonitrile1220856-99-45-amino-3-(methylsulfanyl)-1H-pyrazole-4-carbonitrile5-amino-3-methylthiopyrazole-4-carbonitrile
Show more names
3-AMINO-5-(METHYLTHIO)PYRAZOLE-4-CARBONITRILE 97%3-Amino-4-cyano-5-methylthiopyrazole, CAS 72760-85-1
1h-pyrazole-4-carbonitrile, 3-amino-5-(methylthio)-3-Amino-4-cyano-5-(methylthio)pyrazole3-AMINO-5-(METHYLSULFANYL)-1H-PYRAZOLE-4-CARBONITRILESCHEMBL3749343SCHEMBL4859549DTXSID60352956IUVUVQGOSHLPJV-UHFFFAOYSA-NHMS1700L11
Database identifiers
- CAS
72760-85-1- PubChem CID
- 736200
- DTXSID
DTXSID60352956- EC Number
- 664-300-9
- Nikkaji
- J2.644.641D、J322.639E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Melting point
- 148 · 148-150°C
- storage temp.
- 2 · 2-8°C(protect from light)
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C5H6N4S/c1-10-5-3(2-6)4(7)8-9-5/h1H3,(H3,7,8,9)
- InChIKey
- IUVUVQGOSHLPJV-UHFFFAOYSA-N
- SMILES
- CSc1[nH]nc(N)c1C#N
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312-H315-H319-H331-H335-H302
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-22
- Safety Statements
- 36 · 36
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- ridadr
- 3276
- risk_code
- 20/21/22-22
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn
- safety_code
- 36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H312-H315-H319-H331-H335-H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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