Basic information
- CAS
86999-26-0- Standard SMILES
Cc1nc(CC#N)n[nH]1- InChIKey
JPJXXDXAJJOQOX-UHFFFAOYSA-N- Molecular formula
- C5H6N4
- Average molar mass
- 122.13 g/mol
- Monoisotopic mass
- 122.05924621
Names & identifiers
- Preferred name
- (5-Methyl-1H-1,2,4-triazol-3-yl)acetonitrile
- IUPAC
- 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetonitrile
- English name
- (5-Methyl-4H-1,2,4-triazol-3-yl)acetonitrile
- Molecular formula
- C5H6N4
- Molecular weight
- 122.13
Names & synonyms
86999-26-0DTXSID70327791(5-Methyl-1H-1,2,4-triazol-3-yl)acetonitrileRefChem:209498DTXCID802789022-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile(5-Methyl-4H-1,2,4-triazol-3-yl)acetonitrile2-(5-methyl-1H-1,2,4-triazol-3-yl)acetonitrileMFCD08056064NSC687212(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile2-(5-methyl-4H-1,2,4-triazol-3-yl)acetonitrile
Show more names
3-methyl-5-cyanomethyl-1H-1,2,4-triazole1H-1,2,4-Triazole-5-acetonitrile, 3-methyl-
MFCD034241192-(3-methyl-1H-1,2,4-triazol-5-yl)ethanenitrileSCHEMBL4489551SCHEMBL7208053CHEMBL1977321ALBB-030482CS-M0177LDA99926
Database identifiers
- CAS
86999-26-0- PubChem CID
- 390144
- DTXSID
DTXSID70327791- ChEMBL
CHEMBL1977321- Nikkaji
- J2.724.278B
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 65.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 135
Physicochemical properties
- Boiling point
- 377.5 · 377.5±25.0 °C(Predicted)
- Density
- 1.263 · 1.263±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 9 · 9+-.0.40(Predicted)
- Appearance
- Light yellow to yellow Solid
Chemistry & industry
Suppliers12 total
上海仲因实业有限公司2537653158 16621191650 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Nanjing jinheyou Trading Co., Ltd.15705188088 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
上海皓元医药股份有限公司021-58950125 · [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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