methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate

C8H8F3N3O2 — CID 166825724

IUPACmethyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate
SMILESC=C[C@@H](n1ncnc1C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c1-3-5(8(9,10)11)14-6(7(15)16-2)12-4-13-14/h3-5H,1H2,2H3/t5-/m1/s1
InChIKeyPUWLHTKWRKZWGN-RXMQYKEDSA-N
MW235.16 g/mol
LogP1.35
Rot. Bonds3

About methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate

methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 166825724) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate
PubChem CID166825724
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Namemethyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate
SMILESC=C[C@@H](n1ncnc1C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c1-3-5(8(9,10)11)14-6(7(15)16-2)12-4-13-14/h3-5H,1H2,2H3/t5-/m1/s1
InChIKeyPUWLHTKWRKZWGN-RXMQYKEDSA-N
XLogP1.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

Methyl 1-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-carboxylate
CID 127263099
methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate
CID 155371759
Methyl 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 157030759
Methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate
CID 157031200
Methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate
CID 157031576
Methyl 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylate
CID 157031915
4,4-Difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
CID 163220345
methyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazole-3-carboxylate
CID 166500380
Methyl 2-(1,3-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate
CID 167404111
Methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate
CID 175397109
Methyl 2-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 175397147
Methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate
CID 115514383

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate (CID 166825724) is methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate is C=C[C@@H](n1ncnc1C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate?
The InChIKey is PUWLHTKWRKZWGN-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c1-3-5(8(9,10)11)14-6(7(15)16-2)12-4-13-14/h3-5H,1H2,2H3/t5-/m1/s1.
What are the key properties of methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate?
methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 235.16 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 166825724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).