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

C12H11F2N3O2 — CID 63382336

IUPACethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(F)c2F)n(C)n1
InChIInChI=1S/C12H11F2N3O2/c1-3-19-12(18)10-15-11(17(2)16-10)7-5-4-6-8(13)9(7)14/h4-6H,3H2,1-2H3
InChIKeyMQLVFRDQYQFKBT-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.94
Rot. Bonds3

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

ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 63382336) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID63382336
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Nameethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(F)c2F)n(C)n1
InChIInChI=1S/C12H11F2N3O2/c1-3-19-12(18)10-15-11(17(2)16-10)7-5-4-6-8(13)9(7)14/h4-6H,3H2,1-2H3
InChIKeyMQLVFRDQYQFKBT-UHFFFAOYSA-N
XLogP1.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 63382336) is ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cccc(F)c2F)n(C)n1.
What is the InChIKey of ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is MQLVFRDQYQFKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-3-19-12(18)10-15-11(17(2)16-10)7-5-4-6-8(13)9(7)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 267.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).