ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate

C8H12FN3O2 — CID 81298140

IUPACethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1nc(C)nc1C
InChIInChI=1S/C8H12FN3O2/c1-4-14-8(13)7(9)12-6(3)10-5(2)11-12/h7H,4H2,1-3H3
InChIKeyIKAMTZHPVUNCHO-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.93
Rot. Bonds3

About ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate

ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate (PubChem CID 81298140) has the molecular formula C8H12FN3O2 and a molecular weight of 201.20 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate
PubChem CID81298140
Molecular FormulaC8H12FN3O2
Molecular Weight201.20 g/mol
Exact Mass201.09
IUPAC Nameethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1nc(C)nc1C
InChIInChI=1S/C8H12FN3O2/c1-4-14-8(13)7(9)12-6(3)10-5(2)11-12/h7H,4H2,1-3H3
InChIKeyIKAMTZHPVUNCHO-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 ≤ 500201.20
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 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate (CID 81298140) is ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate is CCOC(=O)C(F)n1nc(C)nc1C.
What is the InChIKey of ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate?
The InChIKey is IKAMTZHPVUNCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O2/c1-4-14-8(13)7(9)12-6(3)10-5(2)11-12/h7H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate?
ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate has a molecular weight of 201.20 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 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate is sourced from PubChem (CID 81298140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).