ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate

C13H14FN3O2 — CID 2764580

IUPACethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)12-9(2)17(16-15-12)8-10-4-6-11(14)7-5-10/h4-7H,3,8H2,1-2H3
InChIKeyCQBHVJSCOQGDTL-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.95
Rot. Bonds4

About ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 2764580) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID2764580
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)12-9(2)17(16-15-12)8-10-4-6-11(14)7-5-10/h4-7H,3,8H2,1-2H3
InChIKeyCQBHVJSCOQGDTL-UHFFFAOYSA-N
XLogP1.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate (CID 2764580) is ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is CQBHVJSCOQGDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-3-19-13(18)12-9(2)17(16-15-12)8-10-4-6-11(14)7-5-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 2764580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).