methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate

C4H4FN3O2 — CID 45090047

IUPACmethyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(F)n1
InChIInChI=1S/C4H4FN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
InChIKeyDOJDZWBQQVKCIW-UHFFFAOYSA-N
MW145.09 g/mol
LogP-0.27
Rot. Bonds1

About methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate

methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate (PubChem CID 45090047) has the molecular formula C4H4FN3O2 and a molecular weight of 145.09 g/mol. Its IUPAC name is methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate
PubChem CID45090047
Molecular FormulaC4H4FN3O2
Molecular Weight145.09 g/mol
Exact Mass145.03
IUPAC Namemethyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(F)n1
InChIInChI=1S/C4H4FN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
InChIKeyDOJDZWBQQVKCIW-UHFFFAOYSA-N
XLogP-0.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.09
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate (CID 45090047) is methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate is COC(=O)c1n[nH]c(F)n1.
What is the InChIKey of methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is DOJDZWBQQVKCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8).
What are the key properties of methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate?
methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 145.09 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 45090047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).