methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate

C7H7F4N3O2 — CID 165467557

IUPACmethyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1CC(F)(F)C(F)F
InChIInChI=1S/C7H7F4N3O2/c1-16-5(15)4-3(12-14-13-4)2-7(10,11)6(8)9/h6H,2H2,1H3,(H,12,13,14)
InChIKeyQZLSPYZUSKEBDR-UHFFFAOYSA-N
MW241.14 g/mol
LogP1.03
Rot. Bonds4

About methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate

methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate (PubChem CID 165467557) has the molecular formula C7H7F4N3O2 and a molecular weight of 241.14 g/mol. Its IUPAC name is methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate
PubChem CID165467557
Molecular FormulaC7H7F4N3O2
Molecular Weight241.14 g/mol
Exact Mass241.05
IUPAC Namemethyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1CC(F)(F)C(F)F
InChIInChI=1S/C7H7F4N3O2/c1-16-5(15)4-3(12-14-13-4)2-7(10,11)6(8)9/h6H,2H2,1H3,(H,12,13,14)
InChIKeyQZLSPYZUSKEBDR-UHFFFAOYSA-N
XLogP1.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.14
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate (CID 165467557) is methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate is COC(=O)c1n[nH]nc1CC(F)(F)C(F)F.
What is the InChIKey of methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate?
The InChIKey is QZLSPYZUSKEBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F4N3O2/c1-16-5(15)4-3(12-14-13-4)2-7(10,11)6(8)9/h6H,2H2,1H3,(H,12,13,14).
What are the key properties of methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate?
methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate has a molecular weight of 241.14 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165467557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).