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

C7H9F2N3O3 — CID 91595726

IUPACethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1COC(F)F
InChIInChI=1S/C7H9F2N3O3/c1-2-14-6(13)5-4(10-12-11-5)3-15-7(8)9/h7H,2-3H2,1H3,(H,10,11,12)
InChIKeyPMQKCYQCXBWBRB-UHFFFAOYSA-N
MW221.16 g/mol
LogP0.72
Rot. Bonds5

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

ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate (PubChem CID 91595726) has the molecular formula C7H9F2N3O3 and a molecular weight of 221.16 g/mol. Its IUPAC name is ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate
PubChem CID91595726
Molecular FormulaC7H9F2N3O3
Molecular Weight221.16 g/mol
Exact Mass221.06
IUPAC Nameethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1COC(F)F
InChIInChI=1S/C7H9F2N3O3/c1-2-14-6(13)5-4(10-12-11-5)3-15-7(8)9/h7H,2-3H2,1H3,(H,10,11,12)
InChIKeyPMQKCYQCXBWBRB-UHFFFAOYSA-N
XLogP0.72
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate (CID 91595726) is ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1COC(F)F.
What is the InChIKey of ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate?
The InChIKey is PMQKCYQCXBWBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O3/c1-2-14-6(13)5-4(10-12-11-5)3-15-7(8)9/h7H,2-3H2,1H3,(H,10,11,12).
What are the key properties of ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate?
ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate has a molecular weight of 221.16 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 91595726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).