Methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate
Basic information
- CAS
857284-24-3- Standard SMILES
COC(=O)c1cccc(Cn2cncn2)c1- InChIKey
VVXFDHSFRDDURK-UHFFFAOYSA-N- Molecular formula
- C11H11N3O2
- Average molar mass
- 217.22 g/mol
- Monoisotopic mass
- 217.0851266
Names & identifiers
- Preferred name
- Methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate
- IUPAC
- methyl 3-(1,2,4-triazol-1-ylmethyl)benzoate
- English name
- Methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate
- Molecular formula
- C11H11N3O2
- Molecular weight
- 217.22
Names & synonyms
857284-24-3Methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoatemethyl 3-(1,2,4-triazol-1-ylmethyl)benzoateBenzoic acid,3-(1H-1,2,4-triazol-1-ylmethyl)-, methyl esterMethyl 3-[(1H-1,2,4-triazol-1-yl)methyl]benzoatemethyl 3-((1h-1,2,4-triazol-1-yl)methyl)benzoateSCHEMBL306427DTXSID90428759SBB095403MS-22383methyl 3-(1,2,4-triazolylmethyl)benzoateDB-076425
Show more names
Methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate 90%Benzoic acid, 3-(1H-1,2,4-triazol-1-ylmethyl)-, methyl ester
Database identifiers
- CAS
857284-24-3- PubChem CID
- 7537597
- DTXSID
DTXSID90428759
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 57 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- HS Code
- 2933998090 · 2933998090
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
- hs_code
- 2933998090
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Compound notes
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