dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate

C12H10FN3O4 — CID 20852258

IUPACdimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccccc2F)c1C(=O)OC
InChIInChI=1S/C12H10FN3O4/c1-19-11(17)9-10(12(18)20-2)16(15-14-9)8-6-4-3-5-7(8)13/h3-6H,1-2H3
InChIKeyKCAYSNMRPJTGIE-UHFFFAOYSA-N
MW279.23 g/mol
LogP0.98
Rot. Bonds3

About dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate

dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate (PubChem CID 20852258) has the molecular formula C12H10FN3O4 and a molecular weight of 279.23 g/mol. Its IUPAC name is dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate
PubChem CID20852258
Molecular FormulaC12H10FN3O4
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Namedimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccccc2F)c1C(=O)OC
InChIInChI=1S/C12H10FN3O4/c1-19-11(17)9-10(12(18)20-2)16(15-14-9)8-6-4-3-5-7(8)13/h3-6H,1-2H3
InChIKeyKCAYSNMRPJTGIE-UHFFFAOYSA-N
XLogP0.98
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate (CID 20852258) is dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(-c2ccccc2F)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate?
The InChIKey is KCAYSNMRPJTGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4/c1-19-11(17)9-10(12(18)20-2)16(15-14-9)8-6-4-3-5-7(8)13/h3-6H,1-2H3.
What are the key properties of dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate?
dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate has a molecular weight of 279.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 20852258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).