ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate

C7H9F2N3O2 — CID 63382008

IUPACethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)n(C)n1
InChIInChI=1S/C7H9F2N3O2/c1-3-14-7(13)5-10-6(4(8)9)12(2)11-5/h4H,3H2,1-2H3
InChIKeyHQOXLSDOVMXGBQ-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.93
Rot. Bonds3

About ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 63382008) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID63382008
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Nameethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)n(C)n1
InChIInChI=1S/C7H9F2N3O2/c1-3-14-7(13)5-10-6(4(8)9)12(2)11-5/h4H,3H2,1-2H3
InChIKeyHQOXLSDOVMXGBQ-UHFFFAOYSA-N
XLogP0.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 63382008) is ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C(F)F)n(C)n1.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is HQOXLSDOVMXGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-3-14-7(13)5-10-6(4(8)9)12(2)11-5/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 205.16 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).