ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate

C7H10FN3O2 — CID 69170091

IUPACethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nn(CF)nc1C
InChIInChI=1S/C7H10FN3O2/c1-3-13-7(12)6-5(2)9-11(4-8)10-6/h3-4H2,1-2H3
InChIKeyBSIXKXSOXKQZDW-UHFFFAOYSA-N
MW187.17 g/mol
LogP0.69
Rot. Bonds3

About ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate

ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate (PubChem CID 69170091) has the molecular formula C7H10FN3O2 and a molecular weight of 187.17 g/mol. Its IUPAC name is ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
PubChem CID69170091
Molecular FormulaC7H10FN3O2
Molecular Weight187.17 g/mol
Exact Mass187.08
IUPAC Nameethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nn(CF)nc1C
InChIInChI=1S/C7H10FN3O2/c1-3-13-7(12)6-5(2)9-11(4-8)10-6/h3-4H2,1-2H3
InChIKeyBSIXKXSOXKQZDW-UHFFFAOYSA-N
XLogP0.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(ethylamino)ethyl]-5-methyltriazole-4-carboxylate
CID 145108117
ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
CID 50873970
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 171093944
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 53418332
ethyl 5-amino-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate
CID 105481585
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667
ethyl 1-amino-3,5-dimethylpyrazole-4-carboxylate
CID 70386750
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate
CID 146285144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate (CID 69170091) is ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nn(CF)nc1C.
What is the InChIKey of ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate?
The InChIKey is BSIXKXSOXKQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O2/c1-3-13-7(12)6-5(2)9-11(4-8)10-6/h3-4H2,1-2H3.
What are the key properties of ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate?
ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate has a molecular weight of 187.17 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 69170091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).