ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate

C6H7F2N3O2 — CID 102644844

IUPACethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(F)F
InChIInChI=1S/C6H7F2N3O2/c1-2-13-6(12)4-3(5(7)8)9-11-10-4/h5H,2H2,1H3,(H,9,10,11)
InChIKeyMEZHMOWALVXIGL-UHFFFAOYSA-N
MW191.14 g/mol
LogP0.92
Rot. Bonds3

About ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate

ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate (PubChem CID 102644844) has the molecular formula C6H7F2N3O2 and a molecular weight of 191.14 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate
PubChem CID102644844
Molecular FormulaC6H7F2N3O2
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Nameethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(F)F
InChIInChI=1S/C6H7F2N3O2/c1-2-13-6(12)4-3(5(7)8)9-11-10-4/h5H,2H2,1H3,(H,9,10,11)
InChIKeyMEZHMOWALVXIGL-UHFFFAOYSA-N
XLogP0.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate (CID 102644844) is ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate?
The InChIKey is MEZHMOWALVXIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O2/c1-2-13-6(12)4-3(5(7)8)9-11-10-4/h5H,2H2,1H3,(H,9,10,11).
What are the key properties of ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate has a molecular weight of 191.14 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 102644844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).