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

C8H11F2N3O2 — CID 83231345

IUPACethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CC(F)F
InChIInChI=1S/C8H11F2N3O2/c1-3-15-8(14)7-12-11-5(2)13(7)4-6(9)10/h6H,3-4H2,1-2H3
InChIKeyRTHJRLIERCJFGB-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.03
Rot. Bonds4

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

ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 83231345) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID83231345
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Nameethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CC(F)F
InChIInChI=1S/C8H11F2N3O2/c1-3-15-8(14)7-12-11-5(2)13(7)4-6(9)10/h6H,3-4H2,1-2H3
InChIKeyRTHJRLIERCJFGB-UHFFFAOYSA-N
XLogP1.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 83231345) is ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1CC(F)F.
What is the InChIKey of ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is RTHJRLIERCJFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-3-15-8(14)7-12-11-5(2)13(7)4-6(9)10/h6H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 219.19 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83231345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).