methyl 1-fluoro-1,2,4-triazole-3-carboxylate

C4H4FN3O2 — CID 143899589

IUPACmethyl 1-fluoro-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(F)n1
InChIInChI=1S/C4H4FN3O2/c1-10-4(9)3-6-2-8(5)7-3/h2H,1H3
InChIKeyRYIZKZZBUMFEDM-UHFFFAOYSA-N
MW145.09 g/mol
LogP-0.20
Rot. Bonds1

About methyl 1-fluoro-1,2,4-triazole-3-carboxylate

methyl 1-fluoro-1,2,4-triazole-3-carboxylate (PubChem CID 143899589) has the molecular formula C4H4FN3O2 and a molecular weight of 145.09 g/mol. Its IUPAC name is methyl 1-fluoro-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-1,2,4-triazole-3-carboxylate
PubChem CID143899589
Molecular FormulaC4H4FN3O2
Molecular Weight145.09 g/mol
Exact Mass145.03
IUPAC Namemethyl 1-fluoro-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(F)n1
InChIInChI=1S/C4H4FN3O2/c1-10-4(9)3-6-2-8(5)7-3/h2H,1H3
InChIKeyRYIZKZZBUMFEDM-UHFFFAOYSA-N
XLogP-0.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.09
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-fluoro-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-fluoro-1,2,4-triazole-3-carboxylate (CID 143899589) is methyl 1-fluoro-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-fluoro-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-fluoro-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(F)n1.
What is the InChIKey of methyl 1-fluoro-1,2,4-triazole-3-carboxylate?
The InChIKey is RYIZKZZBUMFEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FN3O2/c1-10-4(9)3-6-2-8(5)7-3/h2H,1H3.
What are the key properties of methyl 1-fluoro-1,2,4-triazole-3-carboxylate?
methyl 1-fluoro-1,2,4-triazole-3-carboxylate has a molecular weight of 145.09 g/mol, XLogP of -0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 143899589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).